USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 411 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 29 CYS SG : rot 94:sc= 0.913 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -3.72! K(o=-8.5!,f=-12) USER MOD Set 1.3: A 48 CYS SG : rot 137:sc= -2.14 USER MOD Set 1.4: A 51 CYS SG : rot -76:sc= -3.53 USER MOD Set 2.1: A 9 MET CE :methyl -170:sc= -0.998 (180deg=-1.31) USER MOD Set 2.2: A 20 MET CE :methyl -130:sc= -3.45 (180deg=-9.94!) USER MOD Set 3.1: A 13 CYS SG : rot -158:sc= -2.06 USER MOD Set 3.2: A 16 CYS SG : rot -51:sc= 0.193 USER MOD Set 3.3: A 34 HIS : no HD1:sc= -0.154 K(o=-3.1,f=-10!) USER MOD Set 3.4: A 37 CYS SG : rot 127:sc= -1.06 USER MOD Single : A 1 ALA N :NH3+ -119:sc= 0.0999 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.419 K(o=-0.42,f=-2.6!) USER MOD Single : A 11 ASN : amide:sc= -0.937! K(o=-0.94!,f=-2.2) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.51 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.0024) USER MOD Single : A 45 GLN :FLIP amide:sc= -1.27 F(o=-2.1,f=-1.3) USER MOD Single : A 46 GLN : amide:sc= -0.0346 X(o=-0.035,f=-0.37) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 171:sc= -0.0807 (180deg=-0.185) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.211 -3.671 0.503 1.00 0.00 N ATOM 2 CA ALA A 1 -5.787 -2.780 -0.496 1.00 0.00 C ATOM 3 C ALA A 1 -7.219 -3.183 -0.832 1.00 0.00 C ATOM 4 O ALA A 1 -7.698 -4.232 -0.398 1.00 0.00 O ATOM 5 CB ALA A 1 -4.931 -2.772 -1.754 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.958 -3.125 1.351 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.905 -4.403 0.757 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.358 -4.122 0.115 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.809 -1.774 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.374 -2.102 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.926 -2.428 -1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.879 -3.780 -2.165 1.00 0.00 H new ATOM 11 N THR A 2 -7.899 -2.345 -1.607 1.00 0.00 N ATOM 12 CA THR A 2 -9.277 -2.613 -2.000 1.00 0.00 C ATOM 13 C THR A 2 -9.382 -2.872 -3.498 1.00 0.00 C ATOM 14 O THR A 2 -8.506 -2.500 -4.279 1.00 0.00 O ATOM 15 CB THR A 2 -10.206 -1.443 -1.626 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.482 -0.208 -1.676 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.790 -1.639 -0.235 1.00 0.00 C ATOM 0 H THR A 2 -7.518 -1.474 -1.976 1.00 0.00 H new ATOM 0 HA THR A 2 -9.592 -3.505 -1.458 1.00 0.00 H new ATOM 0 HB THR A 2 -11.025 -1.413 -2.345 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.080 0.531 -1.439 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.443 -0.800 0.007 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.364 -2.565 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.982 -1.692 0.495 1.00 0.00 H new ATOM 25 N PRO A 3 -10.478 -3.524 -3.912 1.00 0.00 N ATOM 26 CA PRO A 3 -10.723 -3.846 -5.321 1.00 0.00 C ATOM 27 C PRO A 3 -11.027 -2.605 -6.154 1.00 0.00 C ATOM 28 O PRO A 3 -10.795 -2.587 -7.362 1.00 0.00 O ATOM 29 CB PRO A 3 -11.946 -4.766 -5.268 1.00 0.00 C ATOM 30 CG PRO A 3 -12.643 -4.397 -4.004 1.00 0.00 C ATOM 31 CD PRO A 3 -11.563 -3.997 -3.036 1.00 0.00 C ATOM 0 HA PRO A 3 -9.851 -4.300 -5.793 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.591 -4.617 -6.134 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.652 -5.816 -5.266 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.342 -3.577 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.221 -5.236 -3.618 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.902 -3.214 -2.357 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.244 -4.838 -2.420 1.00 0.00 H new ATOM 39 N GLU A 4 -11.547 -1.571 -5.500 1.00 0.00 N ATOM 40 CA GLU A 4 -11.882 -0.327 -6.182 1.00 0.00 C ATOM 41 C GLU A 4 -10.630 0.500 -6.454 1.00 0.00 C ATOM 42 O GLU A 4 -10.499 1.121 -7.508 1.00 0.00 O ATOM 43 CB GLU A 4 -12.874 0.487 -5.348 1.00 0.00 C ATOM 44 CG GLU A 4 -13.354 1.753 -6.038 1.00 0.00 C ATOM 45 CD GLU A 4 -14.006 2.729 -5.077 1.00 0.00 C ATOM 46 OE1 GLU A 4 -13.570 2.790 -3.908 1.00 0.00 O ATOM 47 OE2 GLU A 4 -14.951 3.431 -5.494 1.00 0.00 O ATOM 0 H GLU A 4 -11.745 -1.570 -4.499 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.343 -0.580 -7.137 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.736 -0.137 -5.112 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.406 0.755 -4.401 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.509 2.239 -6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.066 1.489 -6.820 1.00 0.00 H new ATOM 54 N GLU A 5 -9.710 0.503 -5.493 1.00 0.00 N ATOM 55 CA GLU A 5 -8.468 1.254 -5.628 1.00 0.00 C ATOM 56 C GLU A 5 -7.511 0.557 -6.590 1.00 0.00 C ATOM 57 O GLU A 5 -6.807 1.208 -7.364 1.00 0.00 O ATOM 58 CB GLU A 5 -7.800 1.426 -4.261 1.00 0.00 C ATOM 59 CG GLU A 5 -8.507 2.421 -3.358 1.00 0.00 C ATOM 60 CD GLU A 5 -8.176 3.860 -3.702 1.00 0.00 C ATOM 61 OE1 GLU A 5 -8.163 4.702 -2.779 1.00 0.00 O ATOM 62 OE2 GLU A 5 -7.932 4.145 -4.893 1.00 0.00 O ATOM 0 H GLU A 5 -9.802 -0.006 -4.614 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.710 2.236 -6.033 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.761 0.458 -3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.770 1.750 -4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.584 2.272 -3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.230 2.226 -2.322 1.00 0.00 H new ATOM 69 N LEU A 6 -7.491 -0.770 -6.536 1.00 0.00 N ATOM 70 CA LEU A 6 -6.621 -1.558 -7.403 1.00 0.00 C ATOM 71 C LEU A 6 -7.025 -1.403 -8.866 1.00 0.00 C ATOM 72 O LEU A 6 -6.171 -1.273 -9.744 1.00 0.00 O ATOM 73 CB LEU A 6 -6.670 -3.033 -7.003 1.00 0.00 C ATOM 74 CG LEU A 6 -5.730 -3.453 -5.872 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.147 -4.800 -5.303 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.291 -3.502 -6.364 1.00 0.00 C ATOM 0 H LEU A 6 -8.067 -1.323 -5.901 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.602 -1.189 -7.285 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.691 -3.275 -6.709 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.440 -3.635 -7.882 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.796 -2.710 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.466 -5.082 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.162 -4.731 -4.911 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.112 -5.554 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.637 -3.803 -5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.209 -4.223 -7.178 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.995 -2.516 -6.722 1.00 0.00 H new ATOM 88 N GLN A 7 -8.329 -1.414 -9.119 1.00 0.00 N ATOM 89 CA GLN A 7 -8.845 -1.273 -10.476 1.00 0.00 C ATOM 90 C GLN A 7 -8.640 0.148 -10.991 1.00 0.00 C ATOM 91 O GLN A 7 -8.671 0.392 -12.196 1.00 0.00 O ATOM 92 CB GLN A 7 -10.330 -1.636 -10.519 1.00 0.00 C ATOM 93 CG GLN A 7 -10.625 -2.898 -11.314 1.00 0.00 C ATOM 94 CD GLN A 7 -11.431 -2.622 -12.569 1.00 0.00 C ATOM 95 OE1 GLN A 7 -12.030 -1.557 -12.713 1.00 0.00 O ATOM 96 NE2 GLN A 7 -11.448 -3.584 -13.484 1.00 0.00 N ATOM 0 H GLN A 7 -9.048 -1.519 -8.403 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.293 -1.956 -11.121 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.694 -1.765 -9.500 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.886 -0.805 -10.953 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.686 -3.378 -11.588 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.170 -3.601 -10.684 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.936 -4.451 -13.322 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.973 -3.456 -14.349 1.00 0.00 H new ATOM 105 N ALA A 8 -8.432 1.082 -10.068 1.00 0.00 N ATOM 106 CA ALA A 8 -8.222 2.478 -10.430 1.00 0.00 C ATOM 107 C ALA A 8 -6.771 2.730 -10.824 1.00 0.00 C ATOM 108 O ALA A 8 -6.365 3.872 -11.039 1.00 0.00 O ATOM 109 CB ALA A 8 -8.623 3.387 -9.277 1.00 0.00 C ATOM 0 H ALA A 8 -8.405 0.897 -9.065 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.850 2.703 -11.292 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.461 4.427 -9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.677 3.234 -9.043 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.019 3.151 -8.401 1.00 0.00 H new ATOM 115 N MET A 9 -5.993 1.657 -10.919 1.00 0.00 N ATOM 116 CA MET A 9 -4.587 1.762 -11.288 1.00 0.00 C ATOM 117 C MET A 9 -4.120 0.505 -12.015 1.00 0.00 C ATOM 118 O MET A 9 -2.967 0.092 -11.883 1.00 0.00 O ATOM 119 CB MET A 9 -3.726 1.997 -10.046 1.00 0.00 C ATOM 120 CG MET A 9 -3.842 0.891 -9.009 1.00 0.00 C ATOM 121 SD MET A 9 -2.272 0.531 -8.199 1.00 0.00 S ATOM 122 CE MET A 9 -1.410 -0.343 -9.503 1.00 0.00 C ATOM 0 H MET A 9 -6.313 0.704 -10.745 1.00 0.00 H new ATOM 0 HA MET A 9 -4.478 2.612 -11.962 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.683 2.092 -10.349 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.013 2.944 -9.589 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.577 1.179 -8.257 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.215 -0.014 -9.489 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.498 -0.786 -9.103 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.052 -1.130 -9.899 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.155 0.354 -10.301 1.00 0.00 H new ATOM 132 N ASP A 10 -5.021 -0.099 -12.781 1.00 0.00 N ATOM 133 CA ASP A 10 -4.700 -1.309 -13.530 1.00 0.00 C ATOM 134 C ASP A 10 -4.328 -2.449 -12.586 1.00 0.00 C ATOM 135 O ASP A 10 -3.883 -3.509 -13.022 1.00 0.00 O ATOM 136 CB ASP A 10 -3.552 -1.043 -14.504 1.00 0.00 C ATOM 137 CG ASP A 10 -3.873 0.065 -15.487 1.00 0.00 C ATOM 138 OD1 ASP A 10 -4.684 -0.173 -16.407 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.313 1.172 -15.337 1.00 0.00 O ATOM 0 H ASP A 10 -5.979 0.229 -12.900 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.585 -1.602 -14.095 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.656 -0.778 -13.942 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.325 -1.957 -15.053 1.00 0.00 H new ATOM 144 N ASN A 11 -4.515 -2.222 -11.290 1.00 0.00 N ATOM 145 CA ASN A 11 -4.198 -3.229 -10.284 1.00 0.00 C ATOM 146 C ASN A 11 -2.981 -4.050 -10.700 1.00 0.00 C ATOM 147 O ASN A 11 -2.917 -5.254 -10.455 1.00 0.00 O ATOM 148 CB ASN A 11 -5.397 -4.153 -10.061 1.00 0.00 C ATOM 149 CG ASN A 11 -5.551 -5.177 -11.169 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.085 -4.877 -12.237 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.083 -6.395 -10.919 1.00 0.00 N ATOM 0 H ASN A 11 -4.884 -1.350 -10.912 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.966 -2.714 -9.352 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.283 -4.668 -9.107 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.306 -3.555 -9.994 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.159 -7.126 -11.627 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.648 -6.599 -10.019 1.00 0.00 H new ATOM 158 N VAL A 12 -2.016 -3.387 -11.330 1.00 0.00 N ATOM 159 CA VAL A 12 -0.799 -4.053 -11.779 1.00 0.00 C ATOM 160 C VAL A 12 0.432 -3.469 -11.093 1.00 0.00 C ATOM 161 O VAL A 12 0.646 -2.257 -11.104 1.00 0.00 O ATOM 162 CB VAL A 12 -0.626 -3.938 -13.304 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.844 -4.036 -13.685 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.441 -5.006 -14.016 1.00 0.00 C ATOM 0 H VAL A 12 -2.054 -2.390 -11.541 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.897 -5.105 -11.511 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.994 -2.962 -13.620 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.946 -3.953 -14.767 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.399 -3.230 -13.205 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.242 -4.996 -13.356 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.306 -4.909 -15.093 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.106 -5.993 -13.696 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.496 -4.883 -13.770 1.00 0.00 H new ATOM 174 N CYS A 13 1.240 -4.342 -10.499 1.00 0.00 N ATOM 175 CA CYS A 13 2.450 -3.914 -9.807 1.00 0.00 C ATOM 176 C CYS A 13 3.489 -3.396 -10.799 1.00 0.00 C ATOM 177 O CYS A 13 3.975 -4.142 -11.649 1.00 0.00 O ATOM 178 CB CYS A 13 3.035 -5.073 -8.997 1.00 0.00 C ATOM 179 SG CYS A 13 4.598 -4.673 -8.150 1.00 0.00 S ATOM 0 H CYS A 13 1.079 -5.349 -10.483 1.00 0.00 H new ATOM 0 HA CYS A 13 2.185 -3.103 -9.129 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.302 -5.390 -8.255 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.201 -5.920 -9.663 1.00 0.00 H new ATOM 0 HG CYS A 13 5.248 -5.770 -7.898 1.00 0.00 H new ATOM 184 N ILE A 14 3.822 -2.116 -10.682 1.00 0.00 N ATOM 185 CA ILE A 14 4.803 -1.499 -11.565 1.00 0.00 C ATOM 186 C ILE A 14 6.192 -2.091 -11.345 1.00 0.00 C ATOM 187 O ILE A 14 6.890 -2.433 -12.300 1.00 0.00 O ATOM 188 CB ILE A 14 4.870 0.026 -11.358 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.402 0.712 -12.617 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.742 0.359 -10.157 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.721 0.150 -13.099 1.00 0.00 C ATOM 0 H ILE A 14 3.427 -1.486 -9.984 1.00 0.00 H new ATOM 0 HA ILE A 14 4.479 -1.705 -12.585 1.00 0.00 H new ATOM 0 HB ILE A 14 3.863 0.396 -11.165 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.663 0.617 -13.413 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.521 1.777 -12.418 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.780 1.440 -10.023 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.322 -0.103 -9.263 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.750 -0.022 -10.322 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.038 0.684 -13.995 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.474 0.269 -12.320 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.603 -0.909 -13.330 1.00 0.00 H new ATOM 203 N ILE A 15 6.584 -2.212 -10.081 1.00 0.00 N ATOM 204 CA ILE A 15 7.887 -2.766 -9.736 1.00 0.00 C ATOM 205 C ILE A 15 8.303 -3.850 -10.723 1.00 0.00 C ATOM 206 O ILE A 15 9.414 -3.830 -11.252 1.00 0.00 O ATOM 207 CB ILE A 15 7.888 -3.355 -8.312 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.551 -2.271 -7.288 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.238 -3.986 -8.002 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.832 -2.797 -6.065 1.00 0.00 C ATOM 0 H ILE A 15 6.018 -1.934 -9.279 1.00 0.00 H new ATOM 0 HA ILE A 15 8.602 -1.944 -9.782 1.00 0.00 H new ATOM 0 HB ILE A 15 7.125 -4.131 -8.254 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.472 -1.780 -6.975 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.931 -1.512 -7.765 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.224 -4.398 -6.993 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.439 -4.784 -8.717 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.019 -3.229 -8.074 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.625 -1.973 -5.382 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.894 -3.263 -6.367 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.459 -3.535 -5.564 1.00 0.00 H new ATOM 222 N CYS A 16 7.402 -4.795 -10.970 1.00 0.00 N ATOM 223 CA CYS A 16 7.673 -5.888 -11.897 1.00 0.00 C ATOM 224 C CYS A 16 6.739 -5.826 -13.101 1.00 0.00 C ATOM 225 O CYS A 16 6.847 -6.630 -14.027 1.00 0.00 O ATOM 226 CB CYS A 16 7.521 -7.235 -11.186 1.00 0.00 C ATOM 227 SG CYS A 16 5.878 -7.504 -10.447 1.00 0.00 S ATOM 0 H CYS A 16 6.477 -4.826 -10.541 1.00 0.00 H new ATOM 0 HA CYS A 16 8.698 -5.785 -12.252 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.722 -8.035 -11.899 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.276 -7.308 -10.403 1.00 0.00 H new ATOM 0 HG CYS A 16 5.557 -6.477 -9.717 1.00 0.00 H new ATOM 232 N ARG A 17 5.819 -4.867 -13.079 1.00 0.00 N ATOM 233 CA ARG A 17 4.864 -4.700 -14.168 1.00 0.00 C ATOM 234 C ARG A 17 4.203 -6.030 -14.521 1.00 0.00 C ATOM 235 O ARG A 17 4.349 -6.528 -15.637 1.00 0.00 O ATOM 236 CB ARG A 17 5.560 -4.121 -15.401 1.00 0.00 C ATOM 237 CG ARG A 17 5.764 -2.616 -15.335 1.00 0.00 C ATOM 238 CD ARG A 17 5.607 -1.972 -16.703 1.00 0.00 C ATOM 239 NE ARG A 17 6.874 -1.907 -17.427 1.00 0.00 N ATOM 240 CZ ARG A 17 7.787 -0.964 -17.226 1.00 0.00 C ATOM 241 NH1 ARG A 17 7.575 -0.011 -16.329 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.916 -0.973 -17.924 1.00 0.00 N ATOM 0 H ARG A 17 5.715 -4.194 -12.319 1.00 0.00 H new ATOM 0 HA ARG A 17 4.091 -4.007 -13.836 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.529 -4.605 -15.522 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.971 -4.361 -16.286 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.044 -2.180 -14.642 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.757 -2.399 -14.941 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.883 -2.538 -17.289 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.205 -0.966 -16.586 1.00 0.00 H new ATOM 0 HE ARG A 17 7.068 -2.625 -18.125 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.709 -0.001 -15.791 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.278 0.712 -16.177 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.082 -1.704 -18.615 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.617 -0.248 -17.769 1.00 0.00 H new ATOM 256 N GLU A 18 3.479 -6.598 -13.562 1.00 0.00 N ATOM 257 CA GLU A 18 2.799 -7.871 -13.773 1.00 0.00 C ATOM 258 C GLU A 18 1.299 -7.732 -13.532 1.00 0.00 C ATOM 259 O GLU A 18 0.549 -7.350 -14.429 1.00 0.00 O ATOM 260 CB GLU A 18 3.379 -8.943 -12.846 1.00 0.00 C ATOM 261 CG GLU A 18 4.769 -9.406 -13.246 1.00 0.00 C ATOM 262 CD GLU A 18 4.772 -10.191 -14.543 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.408 -11.385 -14.514 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.139 -9.612 -15.587 1.00 0.00 O ATOM 0 H GLU A 18 3.348 -6.198 -12.633 1.00 0.00 H new ATOM 0 HA GLU A 18 2.957 -8.172 -14.809 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.414 -8.552 -11.829 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.708 -9.802 -12.834 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.421 -8.539 -13.349 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.185 -10.024 -12.450 1.00 0.00 H new ATOM 271 N GLU A 19 0.869 -8.044 -12.313 1.00 0.00 N ATOM 272 CA GLU A 19 -0.542 -7.955 -11.955 1.00 0.00 C ATOM 273 C GLU A 19 -0.734 -8.145 -10.453 1.00 0.00 C ATOM 274 O GLU A 19 0.050 -8.828 -9.797 1.00 0.00 O ATOM 275 CB GLU A 19 -1.352 -9.003 -12.721 1.00 0.00 C ATOM 276 CG GLU A 19 -2.626 -8.455 -13.339 1.00 0.00 C ATOM 277 CD GLU A 19 -3.668 -9.529 -13.580 1.00 0.00 C ATOM 278 OE1 GLU A 19 -3.330 -10.552 -14.212 1.00 0.00 O ATOM 279 OE2 GLU A 19 -4.821 -9.348 -13.137 1.00 0.00 O ATOM 0 H GLU A 19 1.477 -8.360 -11.558 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.898 -6.961 -12.227 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.729 -9.427 -13.509 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.608 -9.818 -12.044 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.043 -7.690 -12.684 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.386 -7.968 -14.284 1.00 0.00 H new ATOM 286 N MET A 20 -1.785 -7.534 -9.916 1.00 0.00 N ATOM 287 CA MET A 20 -2.083 -7.635 -8.491 1.00 0.00 C ATOM 288 C MET A 20 -3.541 -8.020 -8.267 1.00 0.00 C ATOM 289 O MET A 20 -4.436 -7.178 -8.351 1.00 0.00 O ATOM 290 CB MET A 20 -1.779 -6.310 -7.789 1.00 0.00 C ATOM 291 CG MET A 20 -0.313 -6.138 -7.426 1.00 0.00 C ATOM 292 SD MET A 20 0.058 -4.487 -6.801 1.00 0.00 S ATOM 293 CE MET A 20 -0.600 -3.470 -8.121 1.00 0.00 C ATOM 0 H MET A 20 -2.445 -6.964 -10.445 1.00 0.00 H new ATOM 0 HA MET A 20 -1.451 -8.415 -8.067 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.084 -5.487 -8.436 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.380 -6.242 -6.882 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.040 -6.877 -6.673 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.301 -6.336 -8.305 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.149 -2.740 -8.426 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.859 -4.101 -8.972 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.492 -2.950 -7.770 1.00 0.00 H new ATOM 303 N VAL A 21 -3.775 -9.297 -7.980 1.00 0.00 N ATOM 304 CA VAL A 21 -5.125 -9.793 -7.742 1.00 0.00 C ATOM 305 C VAL A 21 -5.402 -9.940 -6.250 1.00 0.00 C ATOM 306 O VAL A 21 -6.544 -9.828 -5.805 1.00 0.00 O ATOM 307 CB VAL A 21 -5.353 -11.151 -8.431 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.719 -10.953 -9.894 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.119 -12.031 -8.296 1.00 0.00 C ATOM 0 H VAL A 21 -3.046 -10.007 -7.907 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.811 -9.059 -8.165 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.185 -11.653 -7.938 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.876 -11.924 -10.364 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.633 -10.364 -9.964 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.910 -10.430 -10.404 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.298 -12.987 -8.789 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.267 -11.537 -8.762 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.907 -12.201 -7.240 1.00 0.00 H new ATOM 319 N THR A 22 -4.348 -10.189 -5.480 1.00 0.00 N ATOM 320 CA THR A 22 -4.476 -10.351 -4.037 1.00 0.00 C ATOM 321 C THR A 22 -3.110 -10.511 -3.378 1.00 0.00 C ATOM 322 O THR A 22 -2.237 -11.203 -3.898 1.00 0.00 O ATOM 323 CB THR A 22 -5.350 -11.570 -3.684 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.492 -11.675 -2.264 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.740 -12.850 -4.234 1.00 0.00 C ATOM 0 H THR A 22 -3.395 -10.283 -5.832 1.00 0.00 H new ATOM 0 HA THR A 22 -4.955 -9.448 -3.659 1.00 0.00 H new ATOM 0 HB THR A 22 -6.331 -11.430 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.050 -12.451 -2.048 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.374 -13.697 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.660 -12.778 -5.319 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.748 -12.994 -3.806 1.00 0.00 H new ATOM 333 N GLY A 23 -2.935 -9.867 -2.228 1.00 0.00 N ATOM 334 CA GLY A 23 -1.673 -9.952 -1.517 1.00 0.00 C ATOM 335 C GLY A 23 -0.789 -8.744 -1.757 1.00 0.00 C ATOM 336 O GLY A 23 0.386 -8.884 -2.095 1.00 0.00 O ATOM 0 H GLY A 23 -3.644 -9.289 -1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.867 -10.050 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.144 -10.853 -1.828 1.00 0.00 H new ATOM 340 N ALA A 24 -1.355 -7.554 -1.584 1.00 0.00 N ATOM 341 CA ALA A 24 -0.611 -6.317 -1.784 1.00 0.00 C ATOM 342 C ALA A 24 -1.109 -5.219 -0.850 1.00 0.00 C ATOM 343 O ALA A 24 -2.188 -5.329 -0.265 1.00 0.00 O ATOM 344 CB ALA A 24 -0.716 -5.867 -3.233 1.00 0.00 C ATOM 0 H ALA A 24 -2.327 -7.421 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 24 0.436 -6.510 -1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.156 -4.942 -3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.305 -6.639 -3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.763 -5.698 -3.486 1.00 0.00 H new ATOM 350 N LYS A 25 -0.317 -4.161 -0.714 1.00 0.00 N ATOM 351 CA LYS A 25 -0.678 -3.042 0.149 1.00 0.00 C ATOM 352 C LYS A 25 -0.944 -1.785 -0.673 1.00 0.00 C ATOM 353 O LYS A 25 -0.877 -1.810 -1.902 1.00 0.00 O ATOM 354 CB LYS A 25 0.437 -2.774 1.163 1.00 0.00 C ATOM 355 CG LYS A 25 1.149 -4.032 1.632 1.00 0.00 C ATOM 356 CD LYS A 25 0.277 -4.848 2.572 1.00 0.00 C ATOM 357 CE LYS A 25 0.926 -5.003 3.939 1.00 0.00 C ATOM 358 NZ LYS A 25 0.575 -3.879 4.850 1.00 0.00 N ATOM 0 H LYS A 25 0.579 -4.055 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.591 -3.306 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.167 -2.098 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.015 -2.262 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.423 -4.639 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.075 -3.760 2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.694 -4.365 2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.096 -5.832 2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.610 -5.945 4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.009 -5.052 3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.037 -4.022 5.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.899 -2.982 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.456 -3.847 4.981 1.00 0.00 H new ATOM 372 N ARG A 26 -1.244 -0.687 0.014 1.00 0.00 N ATOM 373 CA ARG A 26 -1.520 0.579 -0.654 1.00 0.00 C ATOM 374 C ARG A 26 -0.701 1.710 -0.036 1.00 0.00 C ATOM 375 O ARG A 26 -0.681 1.881 1.183 1.00 0.00 O ATOM 376 CB ARG A 26 -3.011 0.911 -0.569 1.00 0.00 C ATOM 377 CG ARG A 26 -3.373 2.253 -1.185 1.00 0.00 C ATOM 378 CD ARG A 26 -4.878 2.404 -1.345 1.00 0.00 C ATOM 379 NE ARG A 26 -5.572 2.363 -0.061 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.572 3.370 0.806 1.00 0.00 C ATOM 381 NH1 ARG A 26 -4.919 4.490 0.527 1.00 0.00 N ATOM 382 NH2 ARG A 26 -6.227 3.258 1.954 1.00 0.00 N ATOM 0 H ARG A 26 -1.302 -0.649 1.032 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.236 0.477 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.578 0.126 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.316 0.907 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.990 3.058 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.891 2.350 -2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.096 3.348 -1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.256 1.608 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.084 1.516 0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.415 4.580 -0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.921 5.261 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.731 2.398 2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.227 4.031 2.619 1.00 0.00 H new ATOM 396 N LEU A 27 -0.027 2.477 -0.886 1.00 0.00 N ATOM 397 CA LEU A 27 0.795 3.590 -0.423 1.00 0.00 C ATOM 398 C LEU A 27 -0.051 4.843 -0.221 1.00 0.00 C ATOM 399 O LEU A 27 -1.085 5.033 -0.860 1.00 0.00 O ATOM 400 CB LEU A 27 1.915 3.873 -1.426 1.00 0.00 C ATOM 401 CG LEU A 27 2.934 2.752 -1.629 1.00 0.00 C ATOM 402 CD1 LEU A 27 3.896 3.102 -2.754 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.695 2.484 -0.339 1.00 0.00 C ATOM 0 H LEU A 27 -0.033 2.349 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 27 1.235 3.312 0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.462 4.104 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.448 4.767 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 27 2.397 1.845 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.614 2.292 -2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.338 3.244 -3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.427 4.021 -2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.416 1.683 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.220 3.388 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.994 2.188 0.442 1.00 0.00 H new ATOM 415 N PRO A 28 0.398 5.720 0.690 1.00 0.00 N ATOM 416 CA PRO A 28 -0.300 6.971 0.996 1.00 0.00 C ATOM 417 C PRO A 28 -0.224 7.974 -0.151 1.00 0.00 C ATOM 418 O PRO A 28 -0.715 9.097 -0.041 1.00 0.00 O ATOM 419 CB PRO A 28 0.446 7.503 2.221 1.00 0.00 C ATOM 420 CG PRO A 28 1.808 6.907 2.124 1.00 0.00 C ATOM 421 CD PRO A 28 1.625 5.557 1.490 1.00 0.00 C ATOM 0 HA PRO A 28 -1.365 6.812 1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.489 8.592 2.216 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.050 7.208 3.146 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.466 7.534 1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.265 6.817 3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.478 5.286 0.867 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.515 4.773 2.239 1.00 0.00 H new ATOM 429 N CYS A 29 0.394 7.560 -1.251 1.00 0.00 N ATOM 430 CA CYS A 29 0.534 8.421 -2.420 1.00 0.00 C ATOM 431 C CYS A 29 -0.406 7.979 -3.538 1.00 0.00 C ATOM 432 O CYS A 29 -0.440 8.583 -4.608 1.00 0.00 O ATOM 433 CB CYS A 29 1.981 8.406 -2.920 1.00 0.00 C ATOM 434 SG CYS A 29 2.722 6.745 -3.000 1.00 0.00 S ATOM 0 H CYS A 29 0.806 6.633 -1.358 1.00 0.00 H new ATOM 0 HA CYS A 29 0.268 9.436 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.016 8.856 -3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.587 9.031 -2.265 1.00 0.00 H new ATOM 0 HG CYS A 29 2.564 6.257 -4.194 1.00 0.00 H new ATOM 439 N ASN A 30 -1.167 6.921 -3.279 1.00 0.00 N ATOM 440 CA ASN A 30 -2.108 6.398 -4.263 1.00 0.00 C ATOM 441 C ASN A 30 -1.402 5.480 -5.257 1.00 0.00 C ATOM 442 O ASN A 30 -1.569 5.615 -6.469 1.00 0.00 O ATOM 443 CB ASN A 30 -2.790 7.546 -5.008 1.00 0.00 C ATOM 444 CG ASN A 30 -4.221 7.219 -5.389 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.544 6.075 -5.711 1.00 0.00 O ATOM 446 ND2 ASN A 30 -5.087 8.226 -5.355 1.00 0.00 N ATOM 0 H ASN A 30 -1.151 6.409 -2.397 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.864 5.818 -3.733 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.778 8.439 -4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.222 7.780 -5.908 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.064 8.067 -5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.775 9.158 -5.082 1.00 0.00 H new ATOM 453 N HIS A 31 -0.611 4.547 -4.735 1.00 0.00 N ATOM 454 CA HIS A 31 0.120 3.607 -5.575 1.00 0.00 C ATOM 455 C HIS A 31 0.281 2.262 -4.873 1.00 0.00 C ATOM 456 O HIS A 31 1.032 2.143 -3.905 1.00 0.00 O ATOM 457 CB HIS A 31 1.492 4.174 -5.937 1.00 0.00 C ATOM 458 CG HIS A 31 1.429 5.486 -6.657 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.150 6.594 -6.265 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.723 5.864 -7.748 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.891 7.598 -7.086 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.028 7.180 -7.995 1.00 0.00 N ATOM 0 H HIS A 31 -0.461 4.423 -3.734 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.454 3.453 -6.489 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.077 4.297 -5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.021 3.453 -6.560 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.046 5.246 -8.318 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.313 8.590 -7.024 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.650 7.743 -8.757 1.00 0.00 H new ATOM 470 N ILE A 32 -0.429 1.254 -5.367 1.00 0.00 N ATOM 471 CA ILE A 32 -0.365 -0.082 -4.787 1.00 0.00 C ATOM 472 C ILE A 32 0.656 -0.950 -5.516 1.00 0.00 C ATOM 473 O ILE A 32 0.774 -0.891 -6.741 1.00 0.00 O ATOM 474 CB ILE A 32 -1.737 -0.780 -4.826 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.722 -0.071 -3.894 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.597 -2.246 -4.442 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.112 0.062 -4.473 1.00 0.00 C ATOM 0 H ILE A 32 -1.055 1.337 -6.168 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.059 0.040 -3.748 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.126 -0.727 -5.843 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.780 -0.620 -2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.338 0.922 -3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.575 -2.726 -4.474 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.926 -2.743 -5.142 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.189 -2.321 -3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.756 0.574 -3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.067 0.637 -5.398 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.516 -0.929 -4.681 1.00 0.00 H new ATOM 489 N PHE A 33 1.390 -1.755 -4.755 1.00 0.00 N ATOM 490 CA PHE A 33 2.401 -2.636 -5.330 1.00 0.00 C ATOM 491 C PHE A 33 2.561 -3.899 -4.490 1.00 0.00 C ATOM 492 O PHE A 33 2.286 -3.899 -3.289 1.00 0.00 O ATOM 493 CB PHE A 33 3.742 -1.907 -5.437 1.00 0.00 C ATOM 494 CG PHE A 33 3.651 -0.586 -6.144 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.528 -0.529 -7.522 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.690 0.602 -5.430 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.443 0.685 -8.176 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.606 1.819 -6.078 1.00 0.00 C ATOM 499 CZ PHE A 33 3.484 1.861 -7.453 1.00 0.00 C ATOM 0 H PHE A 33 1.304 -1.816 -3.740 1.00 0.00 H new ATOM 0 HA PHE A 33 2.072 -2.924 -6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.140 -1.747 -4.435 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.452 -2.544 -5.964 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.498 -1.445 -8.093 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.787 0.575 -4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.345 0.714 -9.251 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.636 2.737 -5.510 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.421 2.812 -7.962 1.00 0.00 H new ATOM 509 N HIS A 34 3.009 -4.976 -5.128 1.00 0.00 N ATOM 510 CA HIS A 34 3.206 -6.246 -4.440 1.00 0.00 C ATOM 511 C HIS A 34 3.852 -6.030 -3.075 1.00 0.00 C ATOM 512 O HIS A 34 4.783 -5.236 -2.935 1.00 0.00 O ATOM 513 CB HIS A 34 4.073 -7.179 -5.287 1.00 0.00 C ATOM 514 CG HIS A 34 3.362 -7.741 -6.479 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.965 -7.902 -7.709 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.090 -8.183 -6.624 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.094 -8.417 -8.559 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.950 -8.597 -7.925 1.00 0.00 N ATOM 0 H HIS A 34 3.242 -4.994 -6.121 1.00 0.00 H new ATOM 0 HA HIS A 34 2.229 -6.706 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.955 -6.635 -5.624 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.424 -8.001 -4.663 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.328 -8.205 -5.859 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.285 -8.651 -9.596 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.099 -8.982 -8.336 1.00 0.00 H new ATOM 526 N THR A 35 3.352 -6.743 -2.070 1.00 0.00 N ATOM 527 CA THR A 35 3.879 -6.627 -0.716 1.00 0.00 C ATOM 528 C THR A 35 5.311 -7.144 -0.638 1.00 0.00 C ATOM 529 O THR A 35 6.040 -6.841 0.306 1.00 0.00 O ATOM 530 CB THR A 35 3.010 -7.402 0.293 1.00 0.00 C ATOM 531 OG1 THR A 35 1.669 -6.903 0.268 1.00 0.00 O ATOM 532 CG2 THR A 35 3.576 -7.281 1.699 1.00 0.00 C ATOM 0 H THR A 35 2.583 -7.406 -2.168 1.00 0.00 H new ATOM 0 HA THR A 35 3.863 -5.568 -0.460 1.00 0.00 H new ATOM 0 HB THR A 35 3.011 -8.454 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.122 -7.402 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.946 -7.836 2.394 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.587 -7.689 1.721 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.602 -6.231 1.992 1.00 0.00 H new ATOM 540 N SER A 36 5.709 -7.925 -1.637 1.00 0.00 N ATOM 541 CA SER A 36 7.054 -8.487 -1.679 1.00 0.00 C ATOM 542 C SER A 36 7.989 -7.598 -2.493 1.00 0.00 C ATOM 543 O SER A 36 9.185 -7.512 -2.211 1.00 0.00 O ATOM 544 CB SER A 36 7.023 -9.896 -2.276 1.00 0.00 C ATOM 545 OG SER A 36 6.920 -10.878 -1.261 1.00 0.00 O ATOM 0 H SER A 36 5.119 -8.183 -2.428 1.00 0.00 H new ATOM 0 HA SER A 36 7.430 -8.541 -0.657 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.179 -9.986 -2.960 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.927 -10.066 -2.861 1.00 0.00 H new ATOM 0 HG SER A 36 6.900 -11.769 -1.669 1.00 0.00 H new ATOM 551 N CYS A 37 7.435 -6.937 -3.504 1.00 0.00 N ATOM 552 CA CYS A 37 8.217 -6.055 -4.361 1.00 0.00 C ATOM 553 C CYS A 37 8.550 -4.751 -3.639 1.00 0.00 C ATOM 554 O CYS A 37 9.596 -4.145 -3.880 1.00 0.00 O ATOM 555 CB CYS A 37 7.453 -5.754 -5.652 1.00 0.00 C ATOM 556 SG CYS A 37 7.227 -7.200 -6.736 1.00 0.00 S ATOM 0 H CYS A 37 6.447 -6.996 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 37 9.149 -6.563 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.474 -5.349 -5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.985 -4.979 -6.204 1.00 0.00 H new ATOM 0 HG CYS A 37 5.968 -7.328 -7.032 1.00 0.00 H new ATOM 561 N LEU A 38 7.656 -4.326 -2.754 1.00 0.00 N ATOM 562 CA LEU A 38 7.854 -3.096 -1.996 1.00 0.00 C ATOM 563 C LEU A 38 8.961 -3.266 -0.961 1.00 0.00 C ATOM 564 O LEU A 38 10.018 -2.643 -1.060 1.00 0.00 O ATOM 565 CB LEU A 38 6.553 -2.684 -1.305 1.00 0.00 C ATOM 566 CG LEU A 38 5.501 -2.021 -2.195 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.283 -1.623 -1.376 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.089 -0.810 -2.903 1.00 0.00 C ATOM 0 H LEU A 38 6.786 -4.815 -2.543 1.00 0.00 H new ATOM 0 HA LEU A 38 8.151 -2.313 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.110 -3.570 -0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.797 -1.999 -0.493 1.00 0.00 H new ATOM 0 HG LEU A 38 5.186 -2.741 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.545 -1.153 -2.026 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.848 -2.510 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.581 -0.920 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.327 -0.351 -3.532 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.433 -0.087 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.930 -1.123 -3.522 1.00 0.00 H new ATOM 580 N ARG A 39 8.712 -4.117 0.030 1.00 0.00 N ATOM 581 CA ARG A 39 9.688 -4.369 1.083 1.00 0.00 C ATOM 582 C ARG A 39 11.068 -4.641 0.491 1.00 0.00 C ATOM 583 O ARG A 39 12.089 -4.415 1.141 1.00 0.00 O ATOM 584 CB ARG A 39 9.247 -5.556 1.941 1.00 0.00 C ATOM 585 CG ARG A 39 7.944 -5.319 2.686 1.00 0.00 C ATOM 586 CD ARG A 39 7.751 -6.328 3.808 1.00 0.00 C ATOM 587 NE ARG A 39 8.682 -6.104 4.911 1.00 0.00 N ATOM 588 CZ ARG A 39 8.760 -6.892 5.977 1.00 0.00 C ATOM 589 NH1 ARG A 39 7.967 -7.949 6.084 1.00 0.00 N ATOM 590 NH2 ARG A 39 9.633 -6.623 6.939 1.00 0.00 N ATOM 0 H ARG A 39 7.843 -4.643 0.125 1.00 0.00 H new ATOM 0 HA ARG A 39 9.749 -3.479 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.137 -6.433 1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.032 -5.783 2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.938 -4.310 3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.108 -5.384 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.728 -6.267 4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.888 -7.336 3.417 1.00 0.00 H new ATOM 0 HE ARG A 39 9.306 -5.299 4.860 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.295 -8.159 5.346 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.029 -8.552 6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.245 -5.811 6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.693 -7.229 7.758 1.00 0.00 H new ATOM 604 N SER A 40 11.091 -5.127 -0.746 1.00 0.00 N ATOM 605 CA SER A 40 12.344 -5.434 -1.424 1.00 0.00 C ATOM 606 C SER A 40 12.819 -4.244 -2.252 1.00 0.00 C ATOM 607 O SER A 40 14.014 -4.086 -2.503 1.00 0.00 O ATOM 608 CB SER A 40 12.176 -6.660 -2.323 1.00 0.00 C ATOM 609 OG SER A 40 12.359 -7.860 -1.589 1.00 0.00 O ATOM 0 H SER A 40 10.255 -5.317 -1.299 1.00 0.00 H new ATOM 0 HA SER A 40 13.095 -5.650 -0.665 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.183 -6.652 -2.772 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.896 -6.617 -3.141 1.00 0.00 H new ATOM 0 HG SER A 40 12.245 -8.629 -2.186 1.00 0.00 H new ATOM 615 N TRP A 41 11.875 -3.411 -2.674 1.00 0.00 N ATOM 616 CA TRP A 41 12.196 -2.234 -3.474 1.00 0.00 C ATOM 617 C TRP A 41 12.760 -1.120 -2.601 1.00 0.00 C ATOM 618 O TRP A 41 13.745 -0.474 -2.960 1.00 0.00 O ATOM 619 CB TRP A 41 10.951 -1.740 -4.212 1.00 0.00 C ATOM 620 CG TRP A 41 11.180 -0.474 -4.981 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.140 0.801 -4.491 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.484 -0.360 -6.376 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.399 1.699 -5.498 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.615 1.012 -6.663 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.659 -1.284 -7.408 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.911 1.480 -7.941 1.00 0.00 C ATOM 627 CZ3 TRP A 41 11.954 -0.819 -8.676 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.078 0.553 -8.933 1.00 0.00 C ATOM 0 H TRP A 41 10.881 -3.528 -2.476 1.00 0.00 H new ATOM 0 HA TRP A 41 12.955 -2.517 -4.204 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.611 -2.517 -4.897 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.150 -1.579 -3.491 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.935 1.064 -3.464 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.426 2.713 -5.395 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.566 -2.343 -7.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.005 2.537 -8.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.091 -1.525 -9.482 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.310 0.885 -9.934 1.00 0.00 H new ATOM 639 N PHE A 42 12.132 -0.898 -1.451 1.00 0.00 N ATOM 640 CA PHE A 42 12.572 0.141 -0.527 1.00 0.00 C ATOM 641 C PHE A 42 13.901 -0.236 0.121 1.00 0.00 C ATOM 642 O PHE A 42 14.620 0.624 0.629 1.00 0.00 O ATOM 643 CB PHE A 42 11.513 0.374 0.553 1.00 0.00 C ATOM 644 CG PHE A 42 10.211 0.894 0.014 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.192 1.913 -0.925 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.006 0.363 0.446 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.996 2.393 -1.423 1.00 0.00 C ATOM 648 CE2 PHE A 42 7.806 0.839 -0.049 1.00 0.00 C ATOM 649 CZ PHE A 42 7.801 1.855 -0.984 1.00 0.00 C ATOM 0 H PHE A 42 11.317 -1.424 -1.137 1.00 0.00 H new ATOM 0 HA PHE A 42 12.712 1.062 -1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.331 -0.563 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.902 1.081 1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.123 2.337 -1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.004 -0.432 1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.995 3.188 -2.154 1.00 0.00 H new ATOM 0 HE2 PHE A 42 6.874 0.417 0.295 1.00 0.00 H new ATOM 0 HZ PHE A 42 6.865 2.229 -1.372 1.00 0.00 H new ATOM 659 N GLN A 43 14.219 -1.526 0.099 1.00 0.00 N ATOM 660 CA GLN A 43 15.461 -2.017 0.685 1.00 0.00 C ATOM 661 C GLN A 43 16.669 -1.511 -0.097 1.00 0.00 C ATOM 662 O GLN A 43 17.811 -1.674 0.333 1.00 0.00 O ATOM 663 CB GLN A 43 15.464 -3.547 0.718 1.00 0.00 C ATOM 664 CG GLN A 43 14.783 -4.129 1.946 1.00 0.00 C ATOM 665 CD GLN A 43 15.767 -4.508 3.035 1.00 0.00 C ATOM 666 OE1 GLN A 43 15.681 -4.020 4.163 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.710 -5.381 2.703 1.00 0.00 N ATOM 0 H GLN A 43 13.634 -2.250 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 43 15.527 -1.638 1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 43 14.966 -3.923 -0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.494 -3.901 0.682 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.072 -3.403 2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.211 -5.010 1.656 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.744 -5.760 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.401 -5.673 3.394 1.00 0.00 H new ATOM 676 N ARG A 44 16.409 -0.896 -1.246 1.00 0.00 N ATOM 677 CA ARG A 44 17.475 -0.368 -2.088 1.00 0.00 C ATOM 678 C ARG A 44 17.140 1.041 -2.569 1.00 0.00 C ATOM 679 O ARG A 44 18.026 1.880 -2.727 1.00 0.00 O ATOM 680 CB ARG A 44 17.708 -1.286 -3.289 1.00 0.00 C ATOM 681 CG ARG A 44 17.987 -2.730 -2.906 1.00 0.00 C ATOM 682 CD ARG A 44 18.980 -3.378 -3.858 1.00 0.00 C ATOM 683 NE ARG A 44 18.360 -4.423 -4.669 1.00 0.00 N ATOM 684 CZ ARG A 44 18.936 -4.961 -5.739 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.138 -4.556 -6.123 1.00 0.00 N ATOM 686 NH2 ARG A 44 18.308 -5.907 -6.425 1.00 0.00 N ATOM 0 H ARG A 44 15.469 -0.751 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 44 18.386 -0.323 -1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 44 16.831 -1.253 -3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 44 18.548 -0.904 -3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.378 -2.769 -1.889 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.055 -3.295 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.405 -2.616 -4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.805 -3.804 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 44 17.435 -4.758 -4.399 1.00 0.00 H new ATOM 0 HH11 ARG A 44 20.624 -3.830 -5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 44 20.578 -4.971 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.383 -6.221 -6.131 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.750 -6.320 -7.246 1.00 0.00 H new ATOM 700 N GLN A 45 15.856 1.292 -2.802 1.00 0.00 N ATOM 701 CA GLN A 45 15.406 2.599 -3.266 1.00 0.00 C ATOM 702 C GLN A 45 14.265 3.122 -2.398 1.00 0.00 C ATOM 703 O GLN A 45 13.126 2.672 -2.518 1.00 0.00 O ATOM 704 CB GLN A 45 14.954 2.517 -4.726 1.00 0.00 C ATOM 705 CG GLN A 45 16.089 2.693 -5.723 1.00 0.00 C ATOM 706 CD GLN A 45 17.096 1.562 -5.666 1.00 0.00 C ATOM 707 OE1 GLN A 45 16.610 0.329 -5.755 1.00 0.00 O flip ATOM 708 NE2 GLN A 45 18.299 1.793 -5.543 1.00 0.00 N flip ATOM 0 H GLN A 45 15.109 0.608 -2.677 1.00 0.00 H new ATOM 0 HA GLN A 45 16.244 3.292 -3.190 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.477 1.552 -4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.199 3.282 -4.908 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.676 2.757 -6.730 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.597 3.637 -5.526 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.629 2.756 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.965 1.022 -5.506 1.00 0.00 H new ATOM 717 N GLN A 46 14.581 4.072 -1.526 1.00 0.00 N ATOM 718 CA GLN A 46 13.582 4.655 -0.636 1.00 0.00 C ATOM 719 C GLN A 46 12.686 5.631 -1.391 1.00 0.00 C ATOM 720 O GLN A 46 12.491 6.769 -0.964 1.00 0.00 O ATOM 721 CB GLN A 46 14.264 5.369 0.532 1.00 0.00 C ATOM 722 CG GLN A 46 13.314 5.722 1.666 1.00 0.00 C ATOM 723 CD GLN A 46 13.767 5.164 3.001 1.00 0.00 C ATOM 724 OE1 GLN A 46 14.205 4.017 3.091 1.00 0.00 O ATOM 725 NE2 GLN A 46 13.663 5.975 4.047 1.00 0.00 N ATOM 0 H GLN A 46 15.520 4.455 -1.416 1.00 0.00 H new ATOM 0 HA GLN A 46 12.962 3.847 -0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.060 4.734 0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.734 6.281 0.165 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.229 6.806 1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.320 5.339 1.435 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.294 6.918 3.926 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.952 5.655 4.971 1.00 0.00 H new ATOM 734 N THR A 47 12.141 5.179 -2.516 1.00 0.00 N ATOM 735 CA THR A 47 11.265 6.012 -3.331 1.00 0.00 C ATOM 736 C THR A 47 10.281 5.162 -4.127 1.00 0.00 C ATOM 737 O THR A 47 10.629 4.088 -4.619 1.00 0.00 O ATOM 738 CB THR A 47 12.073 6.889 -4.307 1.00 0.00 C ATOM 739 OG1 THR A 47 13.440 6.459 -4.335 1.00 0.00 O ATOM 740 CG2 THR A 47 12.007 8.353 -3.900 1.00 0.00 C ATOM 0 H THR A 47 12.291 4.240 -2.884 1.00 0.00 H new ATOM 0 HA THR A 47 10.714 6.655 -2.645 1.00 0.00 H new ATOM 0 HB THR A 47 11.638 6.784 -5.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.947 7.020 -4.959 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.585 8.953 -4.604 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.969 8.686 -3.906 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.420 8.471 -2.898 1.00 0.00 H new ATOM 748 N CYS A 48 9.051 5.650 -4.249 1.00 0.00 N ATOM 749 CA CYS A 48 8.014 4.935 -4.984 1.00 0.00 C ATOM 750 C CYS A 48 8.534 4.470 -6.342 1.00 0.00 C ATOM 751 O CYS A 48 9.247 5.190 -7.042 1.00 0.00 O ATOM 752 CB CYS A 48 6.788 5.827 -5.175 1.00 0.00 C ATOM 753 SG CYS A 48 5.200 4.986 -4.869 1.00 0.00 S ATOM 0 H CYS A 48 8.748 6.538 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 48 7.730 4.058 -4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.868 6.684 -4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.790 6.216 -6.193 1.00 0.00 H new ATOM 0 HG CYS A 48 4.423 5.765 -4.177 1.00 0.00 H new ATOM 758 N PRO A 49 8.170 3.237 -6.724 1.00 0.00 N ATOM 759 CA PRO A 49 8.587 2.648 -8.000 1.00 0.00 C ATOM 760 C PRO A 49 7.920 3.320 -9.194 1.00 0.00 C ATOM 761 O PRO A 49 8.126 2.922 -10.341 1.00 0.00 O ATOM 762 CB PRO A 49 8.131 1.191 -7.884 1.00 0.00 C ATOM 763 CG PRO A 49 7.000 1.224 -6.914 1.00 0.00 C ATOM 764 CD PRO A 49 7.322 2.323 -5.940 1.00 0.00 C ATOM 0 HA PRO A 49 9.657 2.762 -8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.813 0.798 -8.850 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.938 0.551 -7.529 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.055 1.417 -7.422 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.897 0.267 -6.402 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.420 2.820 -5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.846 1.942 -5.063 1.00 0.00 H new ATOM 772 N THR A 50 7.118 4.345 -8.919 1.00 0.00 N ATOM 773 CA THR A 50 6.420 5.073 -9.971 1.00 0.00 C ATOM 774 C THR A 50 6.522 6.579 -9.758 1.00 0.00 C ATOM 775 O THR A 50 6.904 7.321 -10.664 1.00 0.00 O ATOM 776 CB THR A 50 4.934 4.675 -10.038 1.00 0.00 C ATOM 777 OG1 THR A 50 4.319 5.271 -11.187 1.00 0.00 O ATOM 778 CG2 THR A 50 4.199 5.112 -8.780 1.00 0.00 C ATOM 0 H THR A 50 6.936 4.689 -7.976 1.00 0.00 H new ATOM 0 HA THR A 50 6.902 4.809 -10.912 1.00 0.00 H new ATOM 0 HB THR A 50 4.875 3.589 -10.116 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.375 5.012 -11.224 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.151 4.820 -8.851 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.651 4.635 -7.910 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.267 6.195 -8.676 1.00 0.00 H new ATOM 786 N CYS A 51 6.180 7.026 -8.554 1.00 0.00 N ATOM 787 CA CYS A 51 6.233 8.444 -8.222 1.00 0.00 C ATOM 788 C CYS A 51 7.504 8.774 -7.443 1.00 0.00 C ATOM 789 O CYS A 51 7.759 9.931 -7.112 1.00 0.00 O ATOM 790 CB CYS A 51 5.003 8.844 -7.403 1.00 0.00 C ATOM 791 SG CYS A 51 5.137 8.463 -5.626 1.00 0.00 S ATOM 0 H CYS A 51 5.863 6.426 -7.792 1.00 0.00 H new ATOM 0 HA CYS A 51 6.241 9.009 -9.154 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.832 9.914 -7.522 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.129 8.335 -7.808 1.00 0.00 H new ATOM 0 HG CYS A 51 4.959 7.189 -5.441 1.00 0.00 H new ATOM 796 N ARG A 52 8.298 7.746 -7.156 1.00 0.00 N ATOM 797 CA ARG A 52 9.541 7.926 -6.417 1.00 0.00 C ATOM 798 C ARG A 52 9.403 9.039 -5.382 1.00 0.00 C ATOM 799 O ARG A 52 10.303 9.862 -5.218 1.00 0.00 O ATOM 800 CB ARG A 52 10.688 8.247 -7.377 1.00 0.00 C ATOM 801 CG ARG A 52 10.654 9.669 -7.912 1.00 0.00 C ATOM 802 CD ARG A 52 12.010 10.345 -7.783 1.00 0.00 C ATOM 803 NE ARG A 52 11.933 11.781 -8.039 1.00 0.00 N ATOM 804 CZ ARG A 52 12.917 12.629 -7.769 1.00 0.00 C ATOM 805 NH1 ARG A 52 14.050 12.189 -7.237 1.00 0.00 N ATOM 806 NH2 ARG A 52 12.772 13.923 -8.030 1.00 0.00 N ATOM 0 H ARG A 52 8.102 6.782 -7.424 1.00 0.00 H new ATOM 0 HA ARG A 52 9.762 6.995 -5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.636 8.083 -6.865 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.654 7.551 -8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 52 10.350 9.658 -8.959 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.906 10.246 -7.369 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.405 10.176 -6.781 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.710 9.889 -8.483 1.00 0.00 H new ATOM 0 HE ARG A 52 11.075 12.152 -8.448 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.166 11.196 -7.034 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.805 12.844 -7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.903 14.267 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.530 14.573 -7.822 1.00 0.00 H new ATOM 820 N MET A 53 8.270 9.057 -4.687 1.00 0.00 N ATOM 821 CA MET A 53 8.015 10.069 -3.668 1.00 0.00 C ATOM 822 C MET A 53 8.222 9.495 -2.270 1.00 0.00 C ATOM 823 O MET A 53 7.502 8.588 -1.848 1.00 0.00 O ATOM 824 CB MET A 53 6.591 10.613 -3.804 1.00 0.00 C ATOM 825 CG MET A 53 6.324 11.836 -2.943 1.00 0.00 C ATOM 826 SD MET A 53 4.614 11.926 -2.377 1.00 0.00 S ATOM 827 CE MET A 53 4.604 10.643 -1.127 1.00 0.00 C ATOM 0 H MET A 53 7.515 8.383 -4.811 1.00 0.00 H new ATOM 0 HA MET A 53 8.723 10.885 -3.815 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.405 10.866 -4.848 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.884 9.828 -3.536 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.988 11.820 -2.079 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.562 12.735 -3.511 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.666 10.682 -0.574 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.704 9.668 -1.605 1.00 0.00 H new ATOM 0 HE3 MET A 53 5.437 10.797 -0.441 1.00 0.00 H new