USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 17 CYS SG : rot -51:sc= -7.63! USER MOD Set 1.2: A 33 CYS SG : rot -121:sc= -1.23 USER MOD Set 2.1: A 10 CYS SG : rot -150:sc= -7.27! USER MOD Set 2.2: A 31 HIS : no HD1:sc= -5.82! K(o=-13!,f=-6.6) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.065 K(o=-0.065,f=-0.99) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.235) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= -2.21! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= 0.348 (180deg=0.198) USER MOD Single : A 27 ASN : amide:sc= -0.728 X(o=-0.73,f=-0.52) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 8.669 34.557 -28.026 1.00 0.00 N HETATM 2 CA PCA A 1 8.090 35.188 -26.807 1.00 0.00 C HETATM 3 CB PCA A 1 7.819 36.671 -27.116 1.00 0.00 C HETATM 4 CG PCA A 1 8.259 36.915 -28.565 1.00 0.00 C HETATM 5 CD PCA A 1 8.781 35.572 -29.111 1.00 0.00 C HETATM 6 OE PCA A 1 9.703 35.568 -29.921 1.00 0.00 O HETATM 7 C PCA A 1 6.813 34.478 -26.393 1.00 0.00 C HETATM 8 O PCA A 1 6.420 33.487 -27.005 1.00 0.00 O HETATM 0 H2 PCA A 1 9.541 35.056 -28.294 1.00 0.00 H new HETATM 0 HA PCA A 1 8.790 35.107 -25.975 1.00 0.00 H new HETATM 0 HB2 PCA A 1 6.762 36.904 -26.990 1.00 0.00 H new HETATM 0 HB3 PCA A 1 8.372 37.315 -26.432 1.00 0.00 H new HETATM 0 HG2 PCA A 1 7.424 37.277 -29.165 1.00 0.00 H new HETATM 0 HG3 PCA A 1 9.037 37.677 -28.608 1.00 0.00 H new ATOM 15 N GLN A 2 6.154 34.992 -25.351 1.00 0.00 N ATOM 16 CA GLN A 2 4.953 34.371 -24.823 1.00 0.00 C ATOM 17 C GLN A 2 3.936 35.446 -24.457 1.00 0.00 C ATOM 18 O GLN A 2 4.287 36.434 -23.815 1.00 0.00 O ATOM 19 CB GLN A 2 5.314 33.528 -23.602 1.00 0.00 C ATOM 20 CG GLN A 2 5.707 34.448 -22.447 1.00 0.00 C ATOM 21 CD GLN A 2 6.788 33.804 -21.587 1.00 0.00 C ATOM 22 OE1 GLN A 2 6.964 32.588 -21.620 1.00 0.00 O ATOM 23 NE2 GLN A 2 7.588 34.635 -20.916 1.00 0.00 N ATOM 0 H GLN A 2 6.439 35.839 -24.860 1.00 0.00 H new ATOM 0 HA GLN A 2 4.510 33.722 -25.578 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.467 32.905 -23.313 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.137 32.855 -23.842 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.067 35.399 -22.840 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.831 34.666 -21.836 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.400 35.638 -20.919 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.388 34.268 -20.400 1.00 0.00 H new ATOM 32 N CYS A 3 2.654 35.165 -24.709 1.00 0.00 N ATOM 33 CA CYS A 3 1.586 36.059 -24.334 1.00 0.00 C ATOM 34 C CYS A 3 0.476 35.273 -23.605 1.00 0.00 C ATOM 35 O CYS A 3 0.903 34.460 -22.761 1.00 0.00 O ATOM 36 CB CYS A 3 1.023 36.776 -25.554 1.00 0.00 C ATOM 37 SG CYS A 3 0.139 35.679 -26.707 1.00 0.00 S ATOM 0 H CYS A 3 2.342 34.314 -25.176 1.00 0.00 H new ATOM 0 HA CYS A 3 1.986 36.815 -23.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.344 37.561 -25.221 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.839 37.265 -26.086 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.307 36.374 -27.711 1.00 0.00 H new ATOM 42 N VAL A 4 -0.682 35.954 -23.463 1.00 0.00 N ATOM 43 CA VAL A 4 -1.497 35.664 -22.261 1.00 0.00 C ATOM 44 C VAL A 4 -2.745 36.524 -22.301 1.00 0.00 C ATOM 45 O VAL A 4 -2.645 37.750 -22.209 1.00 0.00 O ATOM 46 CB VAL A 4 -0.594 35.929 -21.059 1.00 0.00 C ATOM 47 CG1 VAL A 4 -1.230 36.920 -20.091 1.00 0.00 C ATOM 48 CG2 VAL A 4 -0.345 34.609 -20.323 1.00 0.00 C ATOM 0 H VAL A 4 -1.053 36.653 -24.107 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.848 34.633 -22.205 1.00 0.00 H new ATOM 0 HB VAL A 4 0.341 36.355 -21.422 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.560 37.085 -19.247 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.409 37.865 -20.603 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.177 36.519 -19.729 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.299 34.788 -19.462 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.295 34.196 -19.985 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.138 33.902 -20.997 1.00 0.00 H new ATOM 58 N LYS A 5 -3.880 35.919 -22.670 1.00 0.00 N ATOM 59 CA LYS A 5 -5.078 36.680 -22.983 1.00 0.00 C ATOM 60 C LYS A 5 -6.289 35.753 -23.025 1.00 0.00 C ATOM 61 O LYS A 5 -6.346 34.875 -23.888 1.00 0.00 O ATOM 62 CB LYS A 5 -4.889 37.381 -24.328 1.00 0.00 C ATOM 63 CG LYS A 5 -4.308 36.396 -25.338 1.00 0.00 C ATOM 64 CD LYS A 5 -5.291 36.210 -26.491 1.00 0.00 C ATOM 65 CE LYS A 5 -4.558 35.610 -27.690 1.00 0.00 C ATOM 66 NZ LYS A 5 -3.886 34.353 -27.319 1.00 0.00 N ATOM 0 H LYS A 5 -3.986 34.908 -22.757 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.250 37.430 -22.211 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.844 37.766 -24.687 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.223 38.236 -24.214 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.354 36.765 -25.715 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.111 35.438 -24.856 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.108 35.556 -26.185 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.734 37.168 -26.764 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.265 35.424 -28.498 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.824 36.322 -28.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.615 33.837 -28.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.035 34.566 -26.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.533 33.767 -26.754 1.00 0.00 H new ATOM 80 N LYS A 6 -7.363 36.154 -22.338 1.00 0.00 N ATOM 81 CA LYS A 6 -8.640 35.474 -22.442 1.00 0.00 C ATOM 82 C LYS A 6 -8.579 34.136 -21.713 1.00 0.00 C ATOM 83 O LYS A 6 -8.085 33.154 -22.265 1.00 0.00 O ATOM 84 CB LYS A 6 -8.992 35.270 -23.916 1.00 0.00 C ATOM 85 CG LYS A 6 -10.508 35.321 -24.086 1.00 0.00 C ATOM 86 CD LYS A 6 -10.891 34.685 -25.419 1.00 0.00 C ATOM 87 CE LYS A 6 -12.161 33.854 -25.238 1.00 0.00 C ATOM 88 NZ LYS A 6 -12.676 33.393 -26.539 1.00 0.00 N ATOM 0 H LYS A 6 -7.364 36.952 -21.703 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.415 36.083 -21.977 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.520 36.042 -24.524 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.608 34.311 -24.264 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.995 34.793 -23.266 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.854 36.354 -24.051 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.053 35.458 -26.170 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.079 34.054 -25.780 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.951 32.995 -24.600 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.921 34.449 -24.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.538 32.831 -26.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.897 34.215 -27.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.957 32.807 -27.009 1.00 0.00 H new ATOM 102 N ASP A 7 -9.278 34.051 -20.574 1.00 0.00 N ATOM 103 CA ASP A 7 -9.219 32.855 -19.750 1.00 0.00 C ATOM 104 C ASP A 7 -7.766 32.529 -19.424 1.00 0.00 C ATOM 105 O ASP A 7 -7.473 31.432 -18.953 1.00 0.00 O ATOM 106 CB ASP A 7 -9.878 31.695 -20.498 1.00 0.00 C ATOM 107 CG ASP A 7 -11.366 31.957 -20.695 1.00 0.00 C ATOM 108 OD1 ASP A 7 -12.118 31.708 -19.727 1.00 0.00 O ATOM 109 OD2 ASP A 7 -11.731 32.315 -21.835 1.00 0.00 O ATOM 0 H ASP A 7 -9.881 34.790 -20.212 1.00 0.00 H new ATOM 0 HA ASP A 7 -9.754 33.021 -18.815 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.396 31.560 -21.466 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.737 30.769 -19.940 1.00 0.00 H new ATOM 114 N GLU A 8 -6.899 33.541 -19.497 1.00 0.00 N ATOM 115 CA GLU A 8 -5.509 33.385 -19.108 1.00 0.00 C ATOM 116 C GLU A 8 -5.335 33.798 -17.650 1.00 0.00 C ATOM 117 O GLU A 8 -6.294 33.752 -16.881 1.00 0.00 O ATOM 118 CB GLU A 8 -4.630 34.237 -20.022 1.00 0.00 C ATOM 119 CG GLU A 8 -3.501 33.375 -20.584 1.00 0.00 C ATOM 120 CD GLU A 8 -3.894 32.781 -21.932 1.00 0.00 C ATOM 121 OE1 GLU A 8 -4.973 32.151 -21.977 1.00 0.00 O ATOM 122 OE2 GLU A 8 -3.038 32.834 -22.842 1.00 0.00 O ATOM 0 H GLU A 8 -7.142 34.476 -19.823 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.210 32.342 -19.208 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.226 34.652 -20.835 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.218 35.080 -19.467 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.599 33.977 -20.696 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.265 32.574 -19.883 1.00 0.00 H new ATOM 129 N LEU A 9 -4.081 33.983 -17.231 1.00 0.00 N ATOM 130 CA LEU A 9 -3.769 34.229 -15.835 1.00 0.00 C ATOM 131 C LEU A 9 -3.195 35.632 -15.676 1.00 0.00 C ATOM 132 O LEU A 9 -2.061 35.887 -16.073 1.00 0.00 O ATOM 133 CB LEU A 9 -2.769 33.179 -15.350 1.00 0.00 C ATOM 134 CG LEU A 9 -3.473 31.831 -15.221 1.00 0.00 C ATOM 135 CD1 LEU A 9 -2.461 30.763 -14.818 1.00 0.00 C ATOM 136 CD2 LEU A 9 -4.563 31.926 -14.157 1.00 0.00 C ATOM 0 H LEU A 9 -3.268 33.966 -17.847 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.676 34.158 -15.234 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.937 33.102 -16.050 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.350 33.476 -14.389 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.921 31.563 -16.178 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.965 29.801 -14.726 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.683 30.694 -15.578 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.012 31.030 -13.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.066 30.963 -14.065 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.115 32.195 -13.200 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.287 32.688 -14.445 1.00 0.00 H new ATOM 148 N CYS A 10 -3.948 36.512 -15.013 1.00 0.00 N ATOM 149 CA CYS A 10 -3.502 37.871 -14.772 1.00 0.00 C ATOM 150 C CYS A 10 -2.081 37.859 -14.222 1.00 0.00 C ATOM 151 O CYS A 10 -1.750 37.023 -13.383 1.00 0.00 O ATOM 152 CB CYS A 10 -4.463 38.552 -13.793 1.00 0.00 C ATOM 153 SG CYS A 10 -3.908 38.518 -12.064 1.00 0.00 S ATOM 0 H CYS A 10 -4.871 36.299 -14.635 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.499 38.432 -15.707 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.601 39.589 -14.099 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.437 38.067 -13.860 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.942 38.512 -11.276 1.00 0.00 H new ATOM 158 N ILE A 11 -1.306 38.894 -14.558 1.00 0.00 N ATOM 159 CA ILE A 11 0.066 38.998 -14.095 1.00 0.00 C ATOM 160 C ILE A 11 0.519 40.452 -14.158 1.00 0.00 C ATOM 161 O ILE A 11 0.986 40.906 -15.201 1.00 0.00 O ATOM 162 CB ILE A 11 0.959 38.110 -14.958 1.00 0.00 C ATOM 163 CG1 ILE A 11 0.605 38.296 -16.429 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.772 36.651 -14.559 1.00 0.00 C ATOM 165 CD1 ILE A 11 1.378 37.287 -17.273 1.00 0.00 C ATOM 0 H ILE A 11 -1.612 39.667 -15.149 1.00 0.00 H new ATOM 0 HA ILE A 11 0.136 38.662 -13.060 1.00 0.00 H new ATOM 0 HB ILE A 11 2.001 38.391 -14.805 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.467 38.162 -16.575 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.846 39.311 -16.746 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.411 36.020 -15.177 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.041 36.523 -13.510 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.270 36.365 -14.704 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.124 37.421 -18.324 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.448 37.442 -17.136 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.115 36.276 -16.963 1.00 0.00 H new ATOM 177 N PRO A 12 0.475 41.150 -13.022 1.00 0.00 N ATOM 178 CA PRO A 12 0.618 42.614 -13.046 1.00 0.00 C ATOM 179 C PRO A 12 2.078 43.009 -12.974 1.00 0.00 C ATOM 180 O PRO A 12 2.388 44.198 -13.074 1.00 0.00 O ATOM 181 CB PRO A 12 -0.169 43.150 -11.839 1.00 0.00 C ATOM 182 CG PRO A 12 -0.761 41.935 -11.107 1.00 0.00 C ATOM 183 CD PRO A 12 -0.329 40.682 -11.883 1.00 0.00 C ATOM 0 HA PRO A 12 0.230 43.035 -13.973 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.483 43.718 -11.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.960 43.826 -12.165 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.402 41.893 -10.079 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.848 42.004 -11.063 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.252 40.014 -11.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.198 40.120 -12.227 1.00 0.00 H new ATOM 191 N TYR A 13 2.955 42.062 -12.628 1.00 0.00 N ATOM 192 CA TYR A 13 4.339 42.376 -12.316 1.00 0.00 C ATOM 193 C TYR A 13 4.907 43.340 -13.347 1.00 0.00 C ATOM 194 O TYR A 13 5.124 44.512 -13.045 1.00 0.00 O ATOM 195 CB TYR A 13 5.152 41.076 -12.288 1.00 0.00 C ATOM 196 CG TYR A 13 4.950 40.275 -11.022 1.00 0.00 C ATOM 197 CD1 TYR A 13 5.380 40.792 -9.793 1.00 0.00 C ATOM 198 CD2 TYR A 13 4.338 39.017 -11.078 1.00 0.00 C ATOM 199 CE1 TYR A 13 5.195 40.050 -8.619 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.153 38.275 -9.904 1.00 0.00 C ATOM 201 CZ TYR A 13 4.582 38.792 -8.674 1.00 0.00 C ATOM 202 OH TYR A 13 4.402 38.070 -7.532 1.00 0.00 O ATOM 0 H TYR A 13 2.723 41.071 -12.559 1.00 0.00 H new ATOM 0 HA TYR A 13 4.394 42.857 -11.339 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.875 40.463 -13.146 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.210 41.314 -12.395 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.854 41.762 -9.751 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.009 38.619 -12.026 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.525 40.448 -7.671 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.680 37.305 -9.947 1.00 0.00 H new ATOM 0 HH TYR A 13 3.961 37.222 -7.747 1.00 0.00 H new ATOM 212 N TYR A 14 5.064 42.868 -14.587 1.00 0.00 N ATOM 213 CA TYR A 14 5.475 43.727 -15.682 1.00 0.00 C ATOM 214 C TYR A 14 5.017 43.131 -17.007 1.00 0.00 C ATOM 215 O TYR A 14 5.834 42.632 -17.778 1.00 0.00 O ATOM 216 CB TYR A 14 6.999 43.883 -15.658 1.00 0.00 C ATOM 217 CG TYR A 14 7.717 42.642 -15.176 1.00 0.00 C ATOM 218 CD1 TYR A 14 7.225 41.375 -15.511 1.00 0.00 C ATOM 219 CD2 TYR A 14 8.873 42.763 -14.395 1.00 0.00 C ATOM 220 CE1 TYR A 14 7.891 40.225 -15.065 1.00 0.00 C ATOM 221 CE2 TYR A 14 9.539 41.614 -13.949 1.00 0.00 C ATOM 222 CZ TYR A 14 9.047 40.345 -14.284 1.00 0.00 C ATOM 223 OH TYR A 14 9.695 39.227 -13.849 1.00 0.00 O ATOM 0 H TYR A 14 4.911 41.894 -14.850 1.00 0.00 H new ATOM 0 HA TYR A 14 5.017 44.710 -15.571 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.348 44.131 -16.660 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.262 44.721 -15.012 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.333 41.284 -16.113 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.251 43.741 -14.137 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.513 39.247 -15.324 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.431 41.706 -13.347 1.00 0.00 H new ATOM 0 HH TYR A 14 10.478 39.488 -13.321 1.00 0.00 H new ATOM 233 N LEU A 15 3.705 43.160 -17.253 1.00 0.00 N ATOM 234 CA LEU A 15 3.136 42.494 -18.411 1.00 0.00 C ATOM 235 C LEU A 15 1.826 43.171 -18.803 1.00 0.00 C ATOM 236 O LEU A 15 1.790 43.923 -19.776 1.00 0.00 O ATOM 237 CB LEU A 15 2.908 41.018 -18.083 1.00 0.00 C ATOM 238 CG LEU A 15 4.156 40.220 -18.451 1.00 0.00 C ATOM 239 CD1 LEU A 15 3.935 38.747 -18.116 1.00 0.00 C ATOM 240 CD2 LEU A 15 4.431 40.366 -19.945 1.00 0.00 C ATOM 0 H LEU A 15 3.024 43.638 -16.663 1.00 0.00 H new ATOM 0 HA LEU A 15 3.823 42.564 -19.254 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.686 40.899 -17.022 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.046 40.641 -18.633 1.00 0.00 H new ATOM 0 HG LEU A 15 5.008 40.597 -17.886 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.826 38.177 -18.379 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.738 38.642 -17.049 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.083 38.369 -18.681 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.322 39.796 -20.208 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.579 39.989 -20.510 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.589 41.418 -20.185 1.00 0.00 H new ATOM 252 N ASP A 16 0.728 42.732 -18.181 1.00 0.00 N ATOM 253 CA ASP A 16 -0.602 43.139 -18.597 1.00 0.00 C ATOM 254 C ASP A 16 -1.011 42.365 -19.844 1.00 0.00 C ATOM 255 O ASP A 16 -0.361 42.476 -20.882 1.00 0.00 O ATOM 256 CB ASP A 16 -0.619 44.645 -18.861 1.00 0.00 C ATOM 257 CG ASP A 16 -1.925 45.264 -18.378 1.00 0.00 C ATOM 258 OD1 ASP A 16 -2.945 44.543 -18.433 1.00 0.00 O ATOM 259 OD2 ASP A 16 -1.900 46.480 -18.089 1.00 0.00 O ATOM 0 H ASP A 16 0.742 42.093 -17.386 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.318 42.918 -17.805 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.222 45.117 -18.354 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.494 44.833 -19.927 1.00 0.00 H new ATOM 264 N CYS A 17 -1.973 41.453 -19.688 1.00 0.00 N ATOM 265 CA CYS A 17 -2.404 40.598 -20.779 1.00 0.00 C ATOM 266 C CYS A 17 -2.557 41.421 -22.051 1.00 0.00 C ATOM 267 O CYS A 17 -2.592 42.648 -21.996 1.00 0.00 O ATOM 268 CB CYS A 17 -3.726 39.927 -20.392 1.00 0.00 C ATOM 269 SG CYS A 17 -4.939 39.818 -21.738 1.00 0.00 S ATOM 0 H CYS A 17 -2.466 41.293 -18.810 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.659 39.825 -20.968 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.515 38.921 -20.028 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.170 40.479 -19.564 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.094 40.990 -22.278 1.00 0.00 H new ATOM 274 N CYS A 18 -2.728 40.739 -23.186 1.00 0.00 N ATOM 275 CA CYS A 18 -2.965 41.409 -24.451 1.00 0.00 C ATOM 276 C CYS A 18 -4.315 42.115 -24.417 1.00 0.00 C ATOM 277 O CYS A 18 -4.895 42.283 -23.345 1.00 0.00 O ATOM 278 CB CYS A 18 -2.922 40.378 -25.583 1.00 0.00 C ATOM 279 SG CYS A 18 -1.391 40.423 -26.559 1.00 0.00 S ATOM 0 H CYS A 18 -2.705 39.721 -23.247 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.191 42.157 -24.624 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.042 39.381 -25.159 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.770 40.546 -26.247 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.443 39.517 -27.490 1.00 0.00 H new ATOM 284 N GLU A 19 -4.703 42.709 -25.549 1.00 0.00 N ATOM 285 CA GLU A 19 -5.884 43.552 -25.607 1.00 0.00 C ATOM 286 C GLU A 19 -6.866 42.983 -26.624 1.00 0.00 C ATOM 287 O GLU A 19 -6.445 42.342 -27.586 1.00 0.00 O ATOM 288 CB GLU A 19 -5.468 44.971 -25.992 1.00 0.00 C ATOM 289 CG GLU A 19 -4.574 44.917 -27.230 1.00 0.00 C ATOM 290 CD GLU A 19 -4.995 45.973 -28.245 1.00 0.00 C ATOM 291 OE1 GLU A 19 -5.004 47.160 -27.852 1.00 0.00 O ATOM 292 OE2 GLU A 19 -5.434 45.562 -29.341 1.00 0.00 O ATOM 0 H GLU A 19 -4.209 42.616 -26.437 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.373 43.580 -24.633 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.350 45.579 -26.193 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.936 45.443 -25.166 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.535 45.076 -26.942 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.631 43.927 -27.683 1.00 0.00 H new ATOM 299 N PRO A 20 -8.168 43.115 -26.357 1.00 0.00 N ATOM 300 CA PRO A 20 -8.636 44.109 -25.378 1.00 0.00 C ATOM 301 C PRO A 20 -8.751 43.480 -24.005 1.00 0.00 C ATOM 302 O PRO A 20 -9.515 43.957 -23.165 1.00 0.00 O ATOM 303 CB PRO A 20 -10.002 44.606 -25.881 1.00 0.00 C ATOM 304 CG PRO A 20 -10.338 43.804 -27.148 1.00 0.00 C ATOM 305 CD PRO A 20 -9.161 42.857 -27.413 1.00 0.00 C ATOM 0 HA PRO A 20 -7.937 44.940 -25.285 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.768 44.461 -25.119 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.967 45.673 -26.099 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.261 43.241 -27.013 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.493 44.471 -27.996 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.488 41.817 -27.392 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.733 43.037 -28.399 1.00 0.00 H new ATOM 313 N LEU A 21 -8.062 42.356 -23.793 1.00 0.00 N ATOM 314 CA LEU A 21 -8.179 41.607 -22.555 1.00 0.00 C ATOM 315 C LEU A 21 -7.357 42.283 -21.463 1.00 0.00 C ATOM 316 O LEU A 21 -6.588 43.200 -21.750 1.00 0.00 O ATOM 317 CB LEU A 21 -7.704 40.173 -22.785 1.00 0.00 C ATOM 318 CG LEU A 21 -8.782 39.396 -23.535 1.00 0.00 C ATOM 319 CD1 LEU A 21 -8.126 38.452 -24.538 1.00 0.00 C ATOM 320 CD2 LEU A 21 -9.610 38.585 -22.542 1.00 0.00 C ATOM 0 H LEU A 21 -7.417 41.949 -24.470 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.220 41.584 -22.234 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.776 40.173 -23.357 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.491 39.691 -21.831 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.430 40.095 -24.064 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.897 37.897 -25.073 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.535 39.030 -25.249 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.477 37.754 -24.010 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.380 38.030 -23.078 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.962 37.887 -22.012 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.080 39.258 -21.825 1.00 0.00 H new ATOM 332 N GLU A 22 -7.684 41.982 -20.202 1.00 0.00 N ATOM 333 CA GLU A 22 -7.112 42.696 -19.074 1.00 0.00 C ATOM 334 C GLU A 22 -6.493 41.700 -18.099 1.00 0.00 C ATOM 335 O GLU A 22 -6.091 40.610 -18.501 1.00 0.00 O ATOM 336 CB GLU A 22 -8.202 43.518 -18.389 1.00 0.00 C ATOM 337 CG GLU A 22 -7.766 44.979 -18.311 1.00 0.00 C ATOM 338 CD GLU A 22 -8.206 45.607 -16.995 1.00 0.00 C ATOM 339 OE1 GLU A 22 -7.998 44.945 -15.955 1.00 0.00 O ATOM 340 OE2 GLU A 22 -8.756 46.727 -17.057 1.00 0.00 O ATOM 0 H GLU A 22 -8.343 41.247 -19.945 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.330 43.372 -19.421 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.137 43.436 -18.944 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.390 43.130 -17.388 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.682 45.045 -18.406 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.193 45.535 -19.145 1.00 0.00 H new ATOM 347 N CYS A 23 -6.296 42.134 -16.851 1.00 0.00 N ATOM 348 CA CYS A 23 -5.573 41.339 -15.874 1.00 0.00 C ATOM 349 C CYS A 23 -5.980 41.763 -14.468 1.00 0.00 C ATOM 350 O CYS A 23 -5.944 42.951 -14.149 1.00 0.00 O ATOM 351 CB CYS A 23 -4.069 41.534 -16.089 1.00 0.00 C ATOM 352 SG CYS A 23 -3.086 41.471 -14.564 1.00 0.00 S ATOM 0 H CYS A 23 -6.630 43.032 -16.501 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.813 40.283 -15.995 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.708 40.766 -16.773 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.904 42.496 -16.575 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.830 41.644 -14.850 1.00 0.00 H new ATOM 357 N LYS A 24 -6.544 40.826 -13.702 1.00 0.00 N ATOM 358 CA LYS A 24 -7.067 41.129 -12.384 1.00 0.00 C ATOM 359 C LYS A 24 -6.974 39.896 -11.494 1.00 0.00 C ATOM 360 O LYS A 24 -6.641 38.812 -11.966 1.00 0.00 O ATOM 361 CB LYS A 24 -8.516 41.600 -12.510 1.00 0.00 C ATOM 362 CG LYS A 24 -9.404 40.420 -12.893 1.00 0.00 C ATOM 363 CD LYS A 24 -10.098 39.881 -11.645 1.00 0.00 C ATOM 364 CE LYS A 24 -11.431 40.602 -11.451 1.00 0.00 C ATOM 365 NZ LYS A 24 -11.498 41.238 -10.124 1.00 0.00 N ATOM 0 H LYS A 24 -6.646 39.850 -13.981 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.478 41.925 -11.928 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.853 42.031 -11.567 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.590 42.384 -13.263 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.145 40.732 -13.628 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.806 39.636 -13.357 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.264 38.808 -11.743 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.463 40.027 -10.771 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.557 41.357 -12.227 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.252 39.893 -11.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.413 41.721 -10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.401 40.512 -9.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.728 41.931 -10.032 1.00 0.00 H new ATOM 379 N LYS A 25 -7.248 40.074 -10.199 1.00 0.00 N ATOM 380 CA LYS A 25 -7.074 39.005 -9.231 1.00 0.00 C ATOM 381 C LYS A 25 -8.431 38.411 -8.874 1.00 0.00 C ATOM 382 O LYS A 25 -9.273 39.095 -8.296 1.00 0.00 O ATOM 383 CB LYS A 25 -6.383 39.564 -7.988 1.00 0.00 C ATOM 384 CG LYS A 25 -5.904 38.410 -7.112 1.00 0.00 C ATOM 385 CD LYS A 25 -5.060 38.958 -5.964 1.00 0.00 C ATOM 386 CE LYS A 25 -5.975 39.371 -4.812 1.00 0.00 C ATOM 387 NZ LYS A 25 -5.219 40.096 -3.777 1.00 0.00 N ATOM 0 H LYS A 25 -7.590 40.950 -9.804 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.454 38.215 -9.654 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.539 40.190 -8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.072 40.197 -7.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.758 37.859 -6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.318 37.708 -7.705 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.351 38.202 -5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.476 39.813 -6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.780 40.002 -5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.440 38.487 -4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.869 40.411 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.499 39.467 -3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.754 40.923 -4.202 1.00 0.00 H new ATOM 401 N VAL A 26 -8.608 37.116 -9.146 1.00 0.00 N ATOM 402 CA VAL A 26 -9.816 36.413 -8.757 1.00 0.00 C ATOM 403 C VAL A 26 -9.689 35.935 -7.313 1.00 0.00 C ATOM 404 O VAL A 26 -10.663 35.996 -6.563 1.00 0.00 O ATOM 405 CB VAL A 26 -10.044 35.233 -9.700 1.00 0.00 C ATOM 406 CG1 VAL A 26 -11.341 34.524 -9.320 1.00 0.00 C ATOM 407 CG2 VAL A 26 -10.143 35.741 -11.135 1.00 0.00 C ATOM 0 H VAL A 26 -7.924 36.539 -9.635 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.672 37.084 -8.825 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.211 34.535 -9.619 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.505 33.682 -9.992 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.271 34.162 -8.294 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -12.175 35.222 -9.402 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -10.306 34.900 -11.808 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.977 36.438 -11.217 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -9.217 36.249 -11.406 1.00 0.00 H new ATOM 417 N ASN A 27 -8.448 35.717 -6.872 1.00 0.00 N ATOM 418 CA ASN A 27 -8.172 35.447 -5.472 1.00 0.00 C ATOM 419 C ASN A 27 -6.682 35.612 -5.196 1.00 0.00 C ATOM 420 O ASN A 27 -5.916 35.929 -6.104 1.00 0.00 O ATOM 421 CB ASN A 27 -8.632 34.028 -5.133 1.00 0.00 C ATOM 422 CG ASN A 27 -10.025 34.046 -4.516 1.00 0.00 C ATOM 423 OD1 ASN A 27 -10.918 33.342 -4.979 1.00 0.00 O ATOM 424 ND2 ASN A 27 -10.191 34.817 -3.440 1.00 0.00 N ATOM 0 H ASN A 27 -7.622 35.724 -7.470 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.715 36.154 -4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.636 33.417 -6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.928 33.568 -4.440 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.092 34.839 -2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.417 35.384 -3.094 1.00 0.00 H new ATOM 431 N TRP A 28 -6.311 35.597 -3.912 1.00 0.00 N ATOM 432 CA TRP A 28 -4.930 35.793 -3.517 1.00 0.00 C ATOM 433 C TRP A 28 -4.109 34.551 -3.845 1.00 0.00 C ATOM 434 O TRP A 28 -2.925 34.671 -4.161 1.00 0.00 O ATOM 435 CB TRP A 28 -4.871 36.100 -2.016 1.00 0.00 C ATOM 436 CG TRP A 28 -3.526 36.547 -1.528 1.00 0.00 C ATOM 437 CD1 TRP A 28 -2.455 35.752 -1.352 1.00 0.00 C ATOM 438 CD2 TRP A 28 -3.097 37.892 -1.147 1.00 0.00 C ATOM 439 NE1 TRP A 28 -1.467 36.460 -0.697 1.00 0.00 N ATOM 440 CE2 TRP A 28 -1.795 37.798 -0.586 1.00 0.00 C ATOM 441 CE3 TRP A 28 -3.682 39.167 -1.191 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -1.109 38.921 -0.106 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -3.011 40.297 -0.708 1.00 0.00 C ATOM 444 CH2 TRP A 28 -1.721 40.181 -0.169 1.00 0.00 C ATOM 0 H TRP A 28 -6.955 35.450 -3.135 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.509 36.634 -4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.603 36.874 -1.787 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.167 35.208 -1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.380 34.723 -1.672 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.605 36.048 -0.340 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.672 39.279 -1.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.117 38.817 0.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -3.490 41.264 -0.751 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.203 41.056 0.195 1.00 0.00 H new ATOM 455 N TRP A 29 -4.792 33.417 -4.020 1.00 0.00 N ATOM 456 CA TRP A 29 -4.151 32.208 -4.502 1.00 0.00 C ATOM 457 C TRP A 29 -4.544 31.953 -5.951 1.00 0.00 C ATOM 458 O TRP A 29 -4.580 30.802 -6.384 1.00 0.00 O ATOM 459 CB TRP A 29 -4.574 31.030 -3.614 1.00 0.00 C ATOM 460 CG TRP A 29 -3.483 30.038 -3.341 1.00 0.00 C ATOM 461 CD1 TRP A 29 -3.006 29.138 -4.219 1.00 0.00 C ATOM 462 CD2 TRP A 29 -2.727 29.837 -2.106 1.00 0.00 C ATOM 463 NE1 TRP A 29 -2.165 28.263 -3.561 1.00 0.00 N ATOM 464 CE2 TRP A 29 -1.923 28.676 -2.264 1.00 0.00 C ATOM 465 CE3 TRP A 29 -2.660 30.494 -0.867 1.00 0.00 C ATOM 466 CZ2 TRP A 29 -1.088 28.203 -1.243 1.00 0.00 C ATOM 467 CZ3 TRP A 29 -1.835 30.028 0.165 1.00 0.00 C ATOM 468 CH2 TRP A 29 -1.043 28.886 -0.020 1.00 0.00 C ATOM 0 H TRP A 29 -5.790 33.319 -3.833 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.068 32.321 -4.457 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.940 31.420 -2.664 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.408 30.513 -4.089 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -3.243 29.105 -5.272 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -1.772 27.419 -3.979 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.258 31.379 -0.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.485 27.320 -1.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.809 30.552 1.109 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.402 28.535 0.775 1.00 0.00 H new ATOM 479 N ASP A 30 -4.945 33.013 -6.660 1.00 0.00 N ATOM 480 CA ASP A 30 -5.514 32.859 -7.988 1.00 0.00 C ATOM 481 C ASP A 30 -5.187 34.078 -8.843 1.00 0.00 C ATOM 482 O ASP A 30 -5.025 35.176 -8.314 1.00 0.00 O ATOM 483 CB ASP A 30 -7.027 32.673 -7.868 1.00 0.00 C ATOM 484 CG ASP A 30 -7.513 31.582 -8.814 1.00 0.00 C ATOM 485 OD1 ASP A 30 -7.180 30.408 -8.543 1.00 0.00 O ATOM 486 OD2 ASP A 30 -8.252 31.938 -9.757 1.00 0.00 O ATOM 0 H ASP A 30 -4.884 33.977 -6.333 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.085 31.981 -8.471 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.286 32.413 -6.842 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.533 33.611 -8.097 1.00 0.00 H new ATOM 491 N HIS A 31 -5.314 33.923 -10.164 1.00 0.00 N ATOM 492 CA HIS A 31 -5.194 35.042 -11.081 1.00 0.00 C ATOM 493 C HIS A 31 -5.884 34.699 -12.398 1.00 0.00 C ATOM 494 O HIS A 31 -6.121 33.522 -12.671 1.00 0.00 O ATOM 495 CB HIS A 31 -3.713 35.350 -11.312 1.00 0.00 C ATOM 496 CG HIS A 31 -3.039 35.894 -10.078 1.00 0.00 C ATOM 497 ND1 HIS A 31 -2.087 35.167 -9.380 1.00 0.00 N ATOM 498 CD2 HIS A 31 -2.978 37.171 -9.564 1.00 0.00 C ATOM 499 CE1 HIS A 31 -1.340 36.048 -8.693 1.00 0.00 C ATOM 500 NE2 HIS A 31 -1.909 37.257 -8.669 1.00 0.00 N ATOM 0 H HIS A 31 -5.500 33.028 -10.616 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.674 35.924 -10.657 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.202 34.442 -11.631 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.617 36.072 -12.123 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.651 37.978 -9.814 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.399 35.809 -8.220 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.625 38.066 -8.117 1.00 0.00 H new ATOM 508 N LYS A 32 -6.393 35.722 -13.089 1.00 0.00 N ATOM 509 CA LYS A 32 -7.235 35.507 -14.252 1.00 0.00 C ATOM 510 C LYS A 32 -7.310 36.784 -15.083 1.00 0.00 C ATOM 511 O LYS A 32 -7.519 37.862 -14.526 1.00 0.00 O ATOM 512 CB LYS A 32 -8.628 35.079 -13.794 1.00 0.00 C ATOM 513 CG LYS A 32 -9.057 33.834 -14.565 1.00 0.00 C ATOM 514 CD LYS A 32 -10.509 33.985 -15.010 1.00 0.00 C ATOM 515 CE LYS A 32 -10.908 32.780 -15.860 1.00 0.00 C ATOM 516 NZ LYS A 32 -12.355 32.787 -16.132 1.00 0.00 N ATOM 0 H LYS A 32 -6.233 36.703 -12.858 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.809 34.719 -14.873 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.623 34.873 -12.724 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.341 35.886 -13.960 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.413 33.691 -15.433 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.948 32.949 -13.938 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.161 34.062 -14.140 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.632 34.904 -15.583 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.357 32.794 -16.800 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.635 31.859 -15.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.603 31.959 -16.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.877 32.750 -15.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.608 33.656 -16.644 1.00 0.00 H new ATOM 530 N CYS A 33 -7.404 36.624 -16.406 1.00 0.00 N ATOM 531 CA CYS A 33 -7.676 37.740 -17.293 1.00 0.00 C ATOM 532 C CYS A 33 -9.116 38.202 -17.115 1.00 0.00 C ATOM 533 O CYS A 33 -9.789 37.788 -16.173 1.00 0.00 O ATOM 534 CB CYS A 33 -7.424 37.305 -18.741 1.00 0.00 C ATOM 535 SG CYS A 33 -5.667 37.247 -19.194 1.00 0.00 S ATOM 0 H CYS A 33 -7.294 35.727 -16.880 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.016 38.573 -17.052 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.862 36.319 -18.896 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.940 37.992 -19.412 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.450 38.049 -20.194 1.00 0.00 H new ATOM 540 N ILE A 34 -9.571 39.094 -17.998 1.00 0.00 N ATOM 541 CA ILE A 34 -10.888 39.692 -17.868 1.00 0.00 C ATOM 542 C ILE A 34 -11.640 39.563 -19.188 1.00 0.00 C ATOM 543 O ILE A 34 -12.468 38.665 -19.338 1.00 0.00 O ATOM 544 CB ILE A 34 -10.741 41.156 -17.463 1.00 0.00 C ATOM 545 CG1 ILE A 34 -10.220 41.247 -16.034 1.00 0.00 C ATOM 546 CG2 ILE A 34 -12.090 41.861 -17.566 1.00 0.00 C ATOM 547 CD1 ILE A 34 -8.752 40.827 -15.997 1.00 0.00 C ATOM 0 H ILE A 34 -9.041 39.414 -18.809 1.00 0.00 H new ATOM 0 HA ILE A 34 -11.458 39.174 -17.097 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.032 41.641 -18.134 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.327 42.266 -15.661 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.809 40.605 -15.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.978 42.906 -17.275 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.451 41.807 -18.593 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.806 41.375 -16.903 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.380 40.893 -14.974 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.658 39.801 -16.352 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.168 41.488 -16.638 1.00 0.00 H new ATOM 559 N GLY A 35 -11.496 40.568 -20.055 1.00 0.00 N ATOM 560 CA GLY A 35 -12.251 40.623 -21.292 1.00 0.00 C ATOM 561 C GLY A 35 -11.607 41.617 -22.250 1.00 0.00 C ATOM 562 O GLY A 35 -11.149 42.668 -21.751 1.00 0.00 O ATOM 563 OXT GLY A 35 -11.528 41.278 -23.450 1.00 0.00 O ATOM 0 H GLY A 35 -10.860 41.353 -19.915 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -12.287 39.635 -21.750 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -13.280 40.917 -21.087 1.00 0.00 H new TER 567 GLY A 35