USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 5 GLN : amide:sc= 0.508 K(o=1.3,f=-4.6) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.777 K(o=1.3,f=-3.8!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -24:sc= 1.29 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.881 K(o=0.88,f=0) USER MOD Single : A 19 TYR OH : rot 80:sc= -0.231 USER MOD Single : A 21 ASN : amide:sc= -0.0647 K(o=-0.065,f=-0.65) USER MOD Single : B 1 PHE N :NH3+ 152:sc= 0.85 (180deg=0.271) USER MOD Single : B 3 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.9!) USER MOD Single : B 4 GLN : amide:sc=-0.00874 X(o=-0.0087,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.363 K(o=0.36,f=-3.4!) USER MOD Single : B 9 SER OG : rot -30:sc= 0.0208 USER MOD Single : B 10 HIS : no HE2:sc= 0.178 K(o=0.18,f=-0.66) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.866 3.163 -0.871 1.00 25.00 N ATOM 2 CA GLY A 1 2.376 3.556 -2.250 1.00 25.00 C ATOM 3 C GLY A 1 1.428 3.313 -3.455 1.00 25.00 C ATOM 4 O GLY A 1 0.229 3.171 -3.388 1.00 25.00 O ATOM 0 H1 GLY A 1 2.593 3.377 -0.158 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.001 3.699 -0.655 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.655 2.145 -0.856 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.628 4.616 -2.227 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.303 3.012 -2.435 1.00 25.00 H new ATOM 9 N ILE A 2 2.018 3.228 -4.618 1.00 25.00 N ATOM 10 CA ILE A 2 1.247 3.077 -5.861 1.00 25.00 C ATOM 11 C ILE A 2 0.457 1.784 -5.865 1.00 25.00 C ATOM 12 O ILE A 2 -0.704 1.708 -6.312 1.00 25.00 O ATOM 13 CB ILE A 2 2.223 3.044 -7.092 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.008 4.385 -7.152 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.450 2.759 -8.379 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.322 4.280 -7.943 1.00 25.00 C ATOM 0 H ILE A 2 3.029 3.259 -4.749 1.00 25.00 H new ATOM 0 HA ILE A 2 0.563 3.923 -5.926 1.00 25.00 H new ATOM 0 HB ILE A 2 2.945 2.235 -6.979 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.377 5.148 -7.607 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.227 4.716 -6.137 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.141 2.740 -9.222 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.950 1.794 -8.297 1.00 25.00 H new ATOM 0 HG23 ILE A 2 0.706 3.540 -8.537 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.822 5.248 -7.948 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.970 3.539 -7.475 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.107 3.978 -8.968 1.00 25.00 H new ATOM 28 N VAL A 3 1.067 0.721 -5.331 1.00 25.00 N ATOM 29 CA VAL A 3 0.428 -0.596 -5.387 1.00 25.00 C ATOM 30 C VAL A 3 -0.723 -0.607 -4.391 1.00 25.00 C ATOM 31 O VAL A 3 -1.801 -1.078 -4.751 1.00 25.00 O ATOM 32 CB VAL A 3 1.449 -1.808 -5.107 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.114 -1.787 -3.660 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.772 -3.122 -5.328 1.00 25.00 C ATOM 0 H VAL A 3 1.976 0.743 -4.868 1.00 25.00 H new ATOM 0 HA VAL A 3 0.060 -0.758 -6.400 1.00 25.00 H new ATOM 0 HB VAL A 3 2.262 -1.671 -5.819 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.787 -2.638 -3.557 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.676 -0.862 -3.531 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.334 -1.847 -2.900 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.476 -3.931 -5.134 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -0.078 -3.211 -4.652 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.424 -3.183 -6.359 1.00 25.00 H new ATOM 44 N GLU A 4 -0.547 -0.040 -3.243 1.00 25.00 N ATOM 45 CA GLU A 4 -1.590 0.081 -2.255 1.00 25.00 C ATOM 46 C GLU A 4 -2.688 0.943 -2.830 1.00 25.00 C ATOM 47 O GLU A 4 -3.850 0.667 -2.595 1.00 25.00 O ATOM 48 CB GLU A 4 -1.029 0.631 -0.944 1.00 25.00 C ATOM 49 CG GLU A 4 -2.012 0.461 0.237 1.00 25.00 C ATOM 50 CD GLU A 4 -1.439 0.996 1.533 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.325 0.765 1.896 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.247 1.820 2.179 1.00 25.00 O ATOM 0 H GLU A 4 0.343 0.364 -2.951 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.009 -0.896 -2.015 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.094 0.122 -0.711 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.794 1.688 -1.068 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.944 0.980 0.011 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.256 -0.595 0.357 1.00 25.00 H new ATOM 60 N GLN A 5 -2.344 2.027 -3.530 1.00 25.00 N ATOM 61 CA GLN A 5 -3.371 2.880 -4.137 1.00 25.00 C ATOM 62 C GLN A 5 -4.160 2.079 -5.189 1.00 25.00 C ATOM 63 O GLN A 5 -5.364 2.170 -5.237 1.00 25.00 O ATOM 64 CB GLN A 5 -2.677 4.105 -4.760 1.00 25.00 C ATOM 65 CG GLN A 5 -3.617 5.220 -5.191 1.00 25.00 C ATOM 66 CD GLN A 5 -2.857 6.344 -5.873 1.00 25.00 C ATOM 67 OE1 GLN A 5 -2.445 6.210 -7.015 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.611 7.412 -5.183 1.00 25.00 N ATOM 0 H GLN A 5 -1.384 2.331 -3.689 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.083 3.221 -3.386 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.965 4.507 -4.039 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.103 3.778 -5.627 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.371 4.822 -5.871 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.146 5.610 -4.321 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.968 7.498 -4.231 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.061 8.168 -5.591 1.00 25.00 H new ATOM 77 N CYS A 6 -3.509 1.254 -6.011 1.00 25.00 N ATOM 78 CA CYS A 6 -4.189 0.448 -7.011 1.00 25.00 C ATOM 79 C CYS A 6 -5.117 -0.588 -6.381 1.00 25.00 C ATOM 80 O CYS A 6 -6.125 -0.960 -6.979 1.00 25.00 O ATOM 81 CB CYS A 6 -3.090 -0.221 -7.866 1.00 25.00 C ATOM 82 SG CYS A 6 -3.225 0.161 -9.655 1.00 25.00 S ATOM 0 H CYS A 6 -2.497 1.130 -5.998 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.833 1.075 -7.627 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.113 0.102 -7.506 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.140 -1.301 -7.728 1.00 25.00 H new ATOM 87 N CYS A 7 -4.794 -1.065 -5.190 1.00 25.00 N ATOM 88 CA CYS A 7 -5.666 -2.033 -4.538 1.00 25.00 C ATOM 89 C CYS A 7 -6.910 -1.283 -4.074 1.00 25.00 C ATOM 90 O CYS A 7 -8.044 -1.638 -4.431 1.00 25.00 O ATOM 91 CB CYS A 7 -4.909 -2.661 -3.362 1.00 25.00 C ATOM 92 SG CYS A 7 -3.491 -3.706 -3.829 1.00 25.00 S ATOM 0 H CYS A 7 -3.958 -0.808 -4.665 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.964 -2.838 -5.210 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.554 -1.863 -2.710 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.607 -3.262 -2.779 1.00 25.00 H new ATOM 97 N THR A 8 -6.755 -0.251 -3.248 1.00 25.00 N ATOM 98 CA THR A 8 -7.936 0.364 -2.601 1.00 25.00 C ATOM 99 C THR A 8 -8.744 1.210 -3.579 1.00 25.00 C ATOM 100 O THR A 8 -9.937 1.431 -3.354 1.00 25.00 O ATOM 101 CB THR A 8 -7.448 1.180 -1.338 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.549 1.535 -0.526 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.721 2.458 -1.725 1.00 25.00 C ATOM 0 H THR A 8 -5.859 0.174 -3.009 1.00 25.00 H new ATOM 0 HA THR A 8 -8.622 -0.416 -2.269 1.00 25.00 H new ATOM 0 HB THR A 8 -6.760 0.530 -0.797 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.232 2.038 0.253 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.405 2.984 -0.824 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.846 2.211 -2.327 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.390 3.096 -2.302 1.00 25.00 H new ATOM 111 N SER A 9 -8.083 1.693 -4.641 1.00 25.00 N ATOM 112 CA SER A 9 -8.697 2.593 -5.652 1.00 25.00 C ATOM 113 C SER A 9 -8.387 2.133 -7.105 1.00 25.00 C ATOM 114 O SER A 9 -8.580 0.941 -7.390 1.00 25.00 O ATOM 115 CB SER A 9 -8.277 4.053 -5.397 1.00 25.00 C ATOM 116 OG SER A 9 -6.883 4.299 -5.568 1.00 25.00 O ATOM 0 H SER A 9 -7.105 1.475 -4.831 1.00 25.00 H new ATOM 0 HA SER A 9 -9.780 2.536 -5.544 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.835 4.703 -6.072 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.561 4.329 -4.382 1.00 25.00 H new ATOM 0 HG SER A 9 -6.386 3.463 -5.445 1.00 25.00 H new ATOM 122 N ILE A 10 -7.981 3.056 -7.988 1.00 25.00 N ATOM 123 CA ILE A 10 -7.772 2.740 -9.397 1.00 25.00 C ATOM 124 C ILE A 10 -6.278 2.786 -9.774 1.00 25.00 C ATOM 125 O ILE A 10 -5.775 1.821 -10.366 1.00 25.00 O ATOM 126 CB ILE A 10 -8.672 3.679 -10.361 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.163 3.663 -9.934 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.546 3.292 -11.815 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.897 2.297 -9.938 1.00 25.00 C ATOM 0 H ILE A 10 -7.792 4.028 -7.745 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.107 1.715 -9.553 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.287 4.693 -10.251 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.229 4.076 -8.928 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.708 4.339 -10.593 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.168 3.950 -12.422 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.506 3.385 -12.128 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.873 2.261 -11.947 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.930 2.438 -9.618 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.883 1.879 -10.945 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.396 1.612 -9.254 1.00 25.00 H new ATOM 141 N CYS A 11 -5.587 3.915 -9.524 1.00 25.00 N ATOM 142 CA CYS A 11 -4.175 4.115 -9.950 1.00 25.00 C ATOM 143 C CYS A 11 -4.001 3.910 -11.462 1.00 25.00 C ATOM 144 O CYS A 11 -4.932 3.733 -12.214 1.00 25.00 O ATOM 145 CB CYS A 11 -3.191 3.217 -9.114 1.00 25.00 C ATOM 146 SG CYS A 11 -2.213 1.902 -9.991 1.00 25.00 S ATOM 0 H CYS A 11 -5.982 4.712 -9.025 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.915 5.153 -9.744 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.482 3.879 -8.617 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.773 2.729 -8.332 1.00 25.00 H new ATOM 151 N SER A 12 -2.772 4.075 -11.959 1.00 25.00 N ATOM 152 CA SER A 12 -2.503 3.984 -13.404 1.00 25.00 C ATOM 153 C SER A 12 -1.260 3.199 -13.791 1.00 25.00 C ATOM 154 O SER A 12 -0.210 3.309 -13.160 1.00 25.00 O ATOM 155 CB SER A 12 -2.379 5.406 -13.934 1.00 25.00 C ATOM 156 OG SER A 12 -3.584 6.138 -13.854 1.00 25.00 O ATOM 0 H SER A 12 -1.949 4.271 -11.389 1.00 25.00 H new ATOM 0 HA SER A 12 -3.332 3.429 -13.842 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.606 5.930 -13.372 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.051 5.372 -14.973 1.00 25.00 H new ATOM 0 HG SER A 12 -3.442 7.041 -14.206 1.00 25.00 H new ATOM 162 N LEU A 13 -1.294 2.610 -14.982 1.00 25.00 N ATOM 163 CA LEU A 13 -0.132 1.876 -15.535 1.00 25.00 C ATOM 164 C LEU A 13 1.063 2.803 -15.699 1.00 25.00 C ATOM 165 O LEU A 13 2.345 2.384 -15.539 1.00 25.00 O ATOM 166 CB LEU A 13 -0.471 1.297 -16.902 1.00 25.00 C ATOM 167 CG LEU A 13 -1.244 -0.023 -16.713 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.710 0.185 -16.530 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.010 -0.935 -17.938 1.00 25.00 C ATOM 0 H LEU A 13 -2.110 2.620 -15.594 1.00 25.00 H new ATOM 0 HA LEU A 13 0.113 1.076 -14.837 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.071 2.006 -17.472 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.441 1.120 -17.472 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.866 -0.489 -15.803 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.201 -0.780 -16.402 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.883 0.800 -15.647 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -3.119 0.686 -17.407 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.556 -1.869 -17.806 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -1.363 -0.432 -18.838 1.00 25.00 H new ATOM 0 HD23 LEU A 13 0.055 -1.148 -18.035 1.00 25.00 H new ATOM 181 N TYR A 14 0.911 4.118 -16.006 1.00 25.00 N ATOM 182 CA TYR A 14 1.999 5.097 -15.983 1.00 25.00 C ATOM 183 C TYR A 14 2.767 5.180 -14.675 1.00 25.00 C ATOM 184 O TYR A 14 3.950 5.398 -14.607 1.00 25.00 O ATOM 185 CB TYR A 14 1.402 6.448 -16.272 1.00 25.00 C ATOM 186 CG TYR A 14 2.494 7.449 -16.612 1.00 25.00 C ATOM 187 CD1 TYR A 14 2.954 7.419 -17.893 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.985 8.304 -15.679 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.095 8.345 -18.326 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.969 9.219 -15.976 1.00 25.00 C ATOM 191 CZ TYR A 14 4.561 9.291 -17.197 1.00 25.00 C ATOM 192 OH TYR A 14 5.478 10.170 -17.545 1.00 25.00 O ATOM 0 H TYR A 14 0.014 4.520 -16.278 1.00 25.00 H new ATOM 0 HA TYR A 14 2.724 4.773 -16.730 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.699 6.372 -17.101 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.838 6.796 -15.407 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.513 6.739 -18.607 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.592 8.265 -14.674 1.00 25.00 H new ATOM 0 HE1 TYR A 14 4.528 8.337 -19.316 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.284 9.909 -15.207 1.00 25.00 H new ATOM 0 HH TYR A 14 5.710 10.724 -16.771 1.00 25.00 H new ATOM 202 N GLN A 15 2.056 4.960 -13.547 1.00 25.00 N ATOM 203 CA GLN A 15 2.654 4.948 -12.200 1.00 25.00 C ATOM 204 C GLN A 15 3.329 3.610 -12.036 1.00 25.00 C ATOM 205 O GLN A 15 4.435 3.586 -11.491 1.00 25.00 O ATOM 206 CB GLN A 15 1.636 5.090 -11.069 1.00 25.00 C ATOM 207 CG GLN A 15 0.908 6.394 -11.033 1.00 25.00 C ATOM 208 CD GLN A 15 -0.274 6.315 -10.080 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.381 6.058 -10.528 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.056 6.500 -8.817 1.00 25.00 N ATOM 0 H GLN A 15 1.051 4.786 -13.548 1.00 25.00 H new ATOM 0 HA GLN A 15 3.330 5.800 -12.129 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.905 4.286 -11.155 1.00 25.00 H new ATOM 0 HB3 GLN A 15 2.151 4.952 -10.118 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.585 7.187 -10.717 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.560 6.651 -12.033 1.00 25.00 H new ATOM 0 HE21 GLN A 15 0.886 6.713 -8.488 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -0.826 6.433 -8.151 1.00 25.00 H new ATOM 219 N LEU A 16 2.694 2.549 -12.491 1.00 25.00 N ATOM 220 CA LEU A 16 3.314 1.218 -12.332 1.00 25.00 C ATOM 221 C LEU A 16 4.706 1.166 -13.014 1.00 25.00 C ATOM 222 O LEU A 16 5.515 0.349 -12.606 1.00 25.00 O ATOM 223 CB LEU A 16 2.435 0.088 -12.824 1.00 25.00 C ATOM 224 CG LEU A 16 1.099 -0.092 -12.112 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.352 -1.287 -12.667 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.335 -0.306 -10.558 1.00 25.00 C ATOM 0 H LEU A 16 1.787 2.560 -12.957 1.00 25.00 H new ATOM 0 HA LEU A 16 3.441 1.069 -11.260 1.00 25.00 H new ATOM 0 HB2 LEU A 16 2.238 0.245 -13.884 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.996 -0.843 -12.738 1.00 25.00 H new ATOM 0 HG LEU A 16 0.505 0.807 -12.275 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.598 -1.397 -12.145 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.166 -1.138 -13.731 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.950 -2.187 -12.526 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.375 -0.434 -10.058 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.946 -1.195 -10.402 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.846 0.563 -10.145 1.00 25.00 H new ATOM 238 N GLU A 17 5.006 2.044 -13.954 1.00 25.00 N ATOM 239 CA GLU A 17 6.348 2.146 -14.564 1.00 25.00 C ATOM 240 C GLU A 17 7.443 2.339 -13.510 1.00 25.00 C ATOM 241 O GLU A 17 8.564 1.984 -13.744 1.00 25.00 O ATOM 242 CB GLU A 17 6.454 3.348 -15.497 1.00 25.00 C ATOM 243 CG GLU A 17 5.641 3.243 -16.728 1.00 25.00 C ATOM 244 CD GLU A 17 5.749 4.495 -17.565 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.781 5.173 -17.846 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.968 4.861 -17.799 1.00 25.00 O ATOM 0 H GLU A 17 4.334 2.715 -14.327 1.00 25.00 H new ATOM 0 HA GLU A 17 6.485 1.210 -15.106 1.00 25.00 H new ATOM 0 HB2 GLU A 17 6.152 4.242 -14.952 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.499 3.483 -15.777 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.970 2.383 -17.312 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.598 3.068 -16.464 1.00 25.00 H new ATOM 254 N ASN A 18 7.126 2.929 -12.360 1.00 25.00 N ATOM 255 CA ASN A 18 8.117 3.151 -11.325 1.00 25.00 C ATOM 256 C ASN A 18 8.718 1.848 -10.807 1.00 25.00 C ATOM 257 O ASN A 18 9.829 1.831 -10.343 1.00 25.00 O ATOM 258 CB ASN A 18 7.460 3.898 -10.147 1.00 25.00 C ATOM 259 CG ASN A 18 7.312 5.367 -10.414 1.00 25.00 C ATOM 260 OD1 ASN A 18 8.215 6.114 -10.244 1.00 25.00 O ATOM 261 ND2 ASN A 18 6.215 5.772 -10.921 1.00 25.00 N ATOM 0 H ASN A 18 6.190 3.260 -12.127 1.00 25.00 H new ATOM 0 HA ASN A 18 8.923 3.740 -11.764 1.00 25.00 H new ATOM 0 HB2 ASN A 18 6.479 3.467 -9.948 1.00 25.00 H new ATOM 0 HB3 ASN A 18 8.060 3.753 -9.248 1.00 25.00 H new ATOM 0 HD21 ASN A 18 6.106 6.751 -11.186 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.446 5.117 -11.062 1.00 25.00 H new ATOM 268 N TYR A 19 7.983 0.739 -10.926 1.00 25.00 N ATOM 269 CA TYR A 19 8.470 -0.570 -10.467 1.00 25.00 C ATOM 270 C TYR A 19 9.346 -1.302 -11.510 1.00 25.00 C ATOM 271 O TYR A 19 9.746 -2.442 -11.278 1.00 25.00 O ATOM 272 CB TYR A 19 7.291 -1.475 -10.111 1.00 25.00 C ATOM 273 CG TYR A 19 6.409 -0.946 -9.005 1.00 25.00 C ATOM 274 CD1 TYR A 19 6.855 -0.945 -7.695 1.00 25.00 C ATOM 275 CD2 TYR A 19 5.131 -0.433 -9.281 1.00 25.00 C ATOM 276 CE1 TYR A 19 6.050 -0.480 -6.626 1.00 25.00 C ATOM 277 CE2 TYR A 19 4.298 0.052 -8.223 1.00 25.00 C ATOM 278 CZ TYR A 19 4.784 0.012 -6.888 1.00 25.00 C ATOM 279 OH TYR A 19 4.042 0.435 -5.831 1.00 25.00 O ATOM 0 H TYR A 19 7.049 0.719 -11.336 1.00 25.00 H new ATOM 0 HA TYR A 19 9.091 -0.367 -9.594 1.00 25.00 H new ATOM 0 HB2 TYR A 19 6.683 -1.626 -11.003 1.00 25.00 H new ATOM 0 HB3 TYR A 19 7.675 -2.452 -9.817 1.00 25.00 H new ATOM 0 HD1 TYR A 19 7.848 -1.310 -7.481 1.00 25.00 H new ATOM 0 HD2 TYR A 19 4.774 -0.404 -10.300 1.00 25.00 H new ATOM 0 HE1 TYR A 19 6.422 -0.509 -5.613 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.314 0.443 -8.436 1.00 25.00 H new ATOM 0 HH TYR A 19 4.328 1.335 -5.570 1.00 25.00 H new ATOM 289 N CYS A 20 9.609 -0.698 -12.674 1.00 25.00 N ATOM 290 CA CYS A 20 10.341 -1.356 -13.746 1.00 25.00 C ATOM 291 C CYS A 20 11.377 -0.402 -14.406 1.00 25.00 C ATOM 292 O CYS A 20 11.354 0.800 -14.173 1.00 25.00 O ATOM 293 CB CYS A 20 9.355 -1.894 -14.784 1.00 25.00 C ATOM 294 SG CYS A 20 9.860 -3.472 -15.532 1.00 25.00 S ATOM 0 H CYS A 20 9.320 0.255 -12.893 1.00 25.00 H new ATOM 0 HA CYS A 20 10.902 -2.187 -13.319 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.381 -2.022 -14.313 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.232 -1.152 -15.573 1.00 25.00 H new ATOM 299 N ASN A 21 12.109 -0.944 -15.373 1.00 25.00 N ATOM 300 CA ASN A 21 13.003 -0.169 -16.236 1.00 25.00 C ATOM 301 C ASN A 21 12.243 0.795 -17.172 1.00 25.00 C ATOM 302 O ASN A 21 11.177 0.539 -17.718 1.00 25.00 O ATOM 303 CB ASN A 21 13.882 -1.117 -17.081 1.00 25.00 C ATOM 304 CG ASN A 21 15.152 -1.453 -16.290 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.799 -0.625 -15.701 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.541 -2.708 -16.342 1.00 25.00 N ATOM 307 OXT ASN A 21 12.896 1.851 -17.482 1.00 25.00 O ATOM 0 H ASN A 21 12.101 -1.942 -15.584 1.00 25.00 H new ATOM 0 HA ASN A 21 13.626 0.436 -15.577 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.333 -2.029 -17.318 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.142 -0.646 -18.029 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.404 -2.994 -15.879 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.980 -3.395 -16.845 1.00 25.00 H new ATOM 316 N PHE B 1 -6.035 4.372 -20.912 1.00 25.00 N ATOM 317 CA PHE B 1 -6.364 3.149 -20.113 1.00 25.00 C ATOM 318 C PHE B 1 -7.587 3.197 -19.178 1.00 25.00 C ATOM 319 O PHE B 1 -7.591 3.856 -18.153 1.00 25.00 O ATOM 320 CB PHE B 1 -5.094 2.766 -19.292 1.00 25.00 C ATOM 321 CG PHE B 1 -3.807 2.479 -20.078 1.00 25.00 C ATOM 322 CD1 PHE B 1 -2.994 3.465 -20.613 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.429 1.136 -20.258 1.00 25.00 C ATOM 324 CE1 PHE B 1 -1.834 3.137 -21.327 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.269 0.795 -21.018 1.00 25.00 C ATOM 326 CZ PHE B 1 -1.481 1.782 -21.562 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.013 4.397 -21.103 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.555 4.349 -21.812 1.00 25.00 H new ATOM 0 H3 PHE B 1 -6.308 5.221 -20.376 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.660 2.406 -20.853 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -4.888 3.576 -18.592 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -5.330 1.883 -18.698 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -3.259 4.503 -20.477 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.025 0.352 -19.815 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.200 3.926 -21.704 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.009 -0.243 -21.166 1.00 25.00 H new ATOM 0 HZ PHE B 1 -0.613 1.532 -22.155 1.00 25.00 H new ATOM 337 N VAL B 2 -8.638 2.508 -19.552 1.00 25.00 N ATOM 338 CA VAL B 2 -9.742 2.282 -18.633 1.00 25.00 C ATOM 339 C VAL B 2 -9.191 1.190 -17.655 1.00 25.00 C ATOM 340 O VAL B 2 -8.814 0.083 -18.124 1.00 25.00 O ATOM 341 CB VAL B 2 -11.034 1.814 -19.411 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.157 1.462 -18.427 1.00 25.00 C ATOM 343 CG2 VAL B 2 -11.470 2.933 -20.395 1.00 25.00 C ATOM 0 H VAL B 2 -8.758 2.095 -20.477 1.00 25.00 H new ATOM 0 HA VAL B 2 -10.055 3.179 -18.098 1.00 25.00 H new ATOM 0 HB VAL B 2 -10.811 0.913 -19.983 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.039 1.142 -18.981 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.827 0.656 -17.772 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -12.403 2.338 -17.828 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -12.362 2.615 -20.935 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.689 3.843 -19.837 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.666 3.127 -21.105 1.00 25.00 H new ATOM 353 N ASN B 3 -9.123 1.496 -16.354 1.00 25.00 N ATOM 354 CA ASN B 3 -8.594 0.543 -15.344 1.00 25.00 C ATOM 355 C ASN B 3 -9.562 0.368 -14.152 1.00 25.00 C ATOM 356 O ASN B 3 -10.479 1.187 -13.980 1.00 25.00 O ATOM 357 CB ASN B 3 -7.200 1.075 -14.856 1.00 25.00 C ATOM 358 CG ASN B 3 -6.365 -0.014 -14.240 1.00 25.00 C ATOM 359 OD1 ASN B 3 -6.135 -1.052 -14.823 1.00 25.00 O ATOM 360 ND2 ASN B 3 -5.897 0.210 -13.051 1.00 25.00 N ATOM 0 H ASN B 3 -9.424 2.390 -15.967 1.00 25.00 H new ATOM 0 HA ASN B 3 -8.487 -0.441 -15.801 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -6.663 1.511 -15.699 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.351 1.872 -14.128 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.323 -0.494 -12.588 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.103 1.091 -12.579 1.00 25.00 H new ATOM 367 N GLN B 4 -9.377 -0.681 -13.385 1.00 25.00 N ATOM 368 CA GLN B 4 -10.223 -0.973 -12.218 1.00 25.00 C ATOM 369 C GLN B 4 -9.257 -1.264 -11.104 1.00 25.00 C ATOM 370 O GLN B 4 -8.069 -1.122 -11.303 1.00 25.00 O ATOM 371 CB GLN B 4 -11.128 -2.145 -12.512 1.00 25.00 C ATOM 372 CG GLN B 4 -12.467 -1.767 -13.095 1.00 25.00 C ATOM 373 CD GLN B 4 -13.430 -2.872 -12.946 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.184 -3.981 -13.374 1.00 25.00 O ATOM 375 NE2 GLN B 4 -14.502 -2.633 -12.261 1.00 25.00 N ATOM 0 H GLN B 4 -8.638 -1.366 -13.541 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.885 -0.148 -11.954 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.620 -2.816 -13.205 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -11.291 -2.703 -11.590 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.848 -0.876 -12.596 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -12.353 -1.517 -14.150 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -14.685 -1.692 -11.913 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -15.163 -3.386 -12.070 1.00 25.00 H new ATOM 384 N HIS B 5 -9.730 -1.683 -9.935 1.00 25.00 N ATOM 385 CA HIS B 5 -8.813 -2.033 -8.852 1.00 25.00 C ATOM 386 C HIS B 5 -7.845 -3.140 -9.239 1.00 25.00 C ATOM 387 O HIS B 5 -8.259 -4.172 -9.758 1.00 25.00 O ATOM 388 CB HIS B 5 -9.593 -2.535 -7.654 1.00 25.00 C ATOM 389 CG HIS B 5 -10.559 -1.532 -7.104 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.311 -0.798 -5.956 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.802 -1.139 -7.512 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.341 -0.012 -5.724 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.255 -0.198 -6.636 1.00 25.00 N ATOM 0 H HIS B 5 -10.720 -1.788 -9.714 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.253 -1.126 -8.625 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.139 -3.435 -7.938 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.893 -2.821 -6.869 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.468 -0.857 -5.384 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.333 -1.509 -8.377 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.418 0.683 -4.901 1.00 25.00 H new ATOM 402 N LEU B 6 -6.565 -2.958 -8.974 1.00 25.00 N ATOM 403 CA LEU B 6 -5.567 -3.982 -9.290 1.00 25.00 C ATOM 404 C LEU B 6 -4.773 -4.297 -8.021 1.00 25.00 C ATOM 405 O LEU B 6 -4.223 -3.418 -7.410 1.00 25.00 O ATOM 406 CB LEU B 6 -4.650 -3.489 -10.414 1.00 25.00 C ATOM 407 CG LEU B 6 -5.245 -3.165 -11.776 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.124 -2.586 -12.627 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.845 -4.364 -12.496 1.00 25.00 C ATOM 0 H LEU B 6 -6.185 -2.116 -8.542 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.054 -4.893 -9.638 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.147 -2.591 -10.055 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.881 -4.247 -10.565 1.00 25.00 H new ATOM 0 HG LEU B 6 -6.069 -2.468 -11.622 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.509 -2.339 -13.616 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.736 -1.685 -12.153 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.323 -3.320 -12.722 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -6.247 -4.047 -13.458 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.073 -5.116 -12.656 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.646 -4.789 -11.891 1.00 25.00 H new ATOM 421 N CYS B 7 -4.748 -5.588 -7.660 1.00 25.00 N ATOM 422 CA CYS B 7 -4.067 -6.038 -6.447 1.00 25.00 C ATOM 423 C CYS B 7 -3.544 -7.451 -6.571 1.00 25.00 C ATOM 424 O CYS B 7 -2.376 -7.721 -6.440 1.00 25.00 O ATOM 425 CB CYS B 7 -5.039 -5.939 -5.244 1.00 25.00 C ATOM 426 SG CYS B 7 -4.230 -5.633 -3.675 1.00 25.00 S ATOM 0 H CYS B 7 -5.193 -6.335 -8.193 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.206 -5.389 -6.291 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -5.755 -5.139 -5.434 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.608 -6.866 -5.173 1.00 25.00 H new ATOM 444 N SER B 9 -3.542 -11.109 -9.328 1.00 25.00 N ATOM 445 CA SER B 9 -2.816 -11.462 -10.560 1.00 25.00 C ATOM 446 C SER B 9 -2.812 -10.366 -11.615 1.00 25.00 C ATOM 447 O SER B 9 -1.821 -10.157 -12.302 1.00 25.00 O ATOM 448 CB SER B 9 -3.449 -12.732 -11.201 1.00 25.00 C ATOM 449 OG SER B 9 -4.833 -12.564 -11.535 1.00 25.00 O ATOM 0 HA SER B 9 -1.784 -11.628 -10.251 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.893 -12.992 -12.102 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.347 -13.569 -10.511 1.00 25.00 H new ATOM 0 HG SER B 9 -5.244 -11.926 -10.915 1.00 25.00 H new ATOM 455 N HIS B 10 -3.906 -9.607 -11.730 1.00 25.00 N ATOM 456 CA HIS B 10 -4.000 -8.559 -12.745 1.00 25.00 C ATOM 457 C HIS B 10 -3.019 -7.388 -12.521 1.00 25.00 C ATOM 458 O HIS B 10 -2.647 -6.743 -13.489 1.00 25.00 O ATOM 459 CB HIS B 10 -5.454 -8.056 -12.818 1.00 25.00 C ATOM 460 CG HIS B 10 -6.389 -9.082 -13.377 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.478 -9.416 -14.742 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.250 -9.955 -12.763 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.320 -10.456 -14.875 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.845 -10.736 -13.707 1.00 25.00 N ATOM 0 H HIS B 10 -4.731 -9.699 -11.137 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.706 -9.002 -13.697 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.787 -7.771 -11.820 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.494 -7.158 -13.435 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -5.986 -8.947 -15.503 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.428 -10.014 -11.699 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.530 -10.977 -15.797 1.00 25.00 H new ATOM 473 N LEU B 11 -2.609 -7.136 -11.279 1.00 25.00 N ATOM 474 CA LEU B 11 -1.664 -6.063 -10.955 1.00 25.00 C ATOM 475 C LEU B 11 -0.346 -6.477 -11.624 1.00 25.00 C ATOM 476 O LEU B 11 0.275 -5.660 -12.335 1.00 25.00 O ATOM 477 CB LEU B 11 -1.525 -5.915 -9.434 1.00 25.00 C ATOM 478 CG LEU B 11 -0.636 -4.840 -8.728 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.901 -5.070 -8.862 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.947 -3.410 -9.237 1.00 25.00 C ATOM 0 H LEU B 11 -2.921 -7.669 -10.467 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.992 -5.088 -11.315 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.535 -5.771 -9.051 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.180 -6.881 -9.067 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.899 -4.947 -7.675 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.435 -4.275 -8.341 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.165 -6.032 -8.423 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.179 -5.064 -9.916 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.308 -2.693 -8.721 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.760 -3.357 -10.310 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.992 -3.172 -9.039 1.00 25.00 H new ATOM 492 N VAL B 12 0.015 -7.738 -11.456 1.00 25.00 N ATOM 493 CA VAL B 12 1.212 -8.305 -12.060 1.00 25.00 C ATOM 494 C VAL B 12 1.092 -8.283 -13.590 1.00 25.00 C ATOM 495 O VAL B 12 1.968 -7.774 -14.283 1.00 25.00 O ATOM 496 CB VAL B 12 1.434 -9.783 -11.585 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.686 -10.397 -12.211 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.524 -9.851 -10.010 1.00 25.00 C ATOM 0 H VAL B 12 -0.517 -8.402 -10.893 1.00 25.00 H new ATOM 0 HA VAL B 12 2.063 -7.701 -11.747 1.00 25.00 H new ATOM 0 HB VAL B 12 0.575 -10.365 -11.918 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.805 -11.421 -11.857 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.587 -10.397 -13.297 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.560 -9.811 -11.926 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.678 -10.884 -9.699 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.359 -9.240 -9.667 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.597 -9.476 -9.576 1.00 25.00 H new ATOM 508 N GLU B 13 -0.044 -8.702 -14.132 1.00 25.00 N ATOM 509 CA GLU B 13 -0.285 -8.658 -15.589 1.00 25.00 C ATOM 510 C GLU B 13 -0.086 -7.204 -16.108 1.00 25.00 C ATOM 511 O GLU B 13 0.502 -7.061 -17.165 1.00 25.00 O ATOM 512 CB GLU B 13 -1.695 -9.192 -15.891 1.00 25.00 C ATOM 513 CG GLU B 13 -2.091 -9.282 -17.369 1.00 25.00 C ATOM 514 CD GLU B 13 -3.543 -9.651 -17.541 1.00 25.00 C ATOM 515 OE1 GLU B 13 -4.463 -9.028 -17.043 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.721 -10.787 -18.126 1.00 25.00 O ATOM 0 H GLU B 13 -0.823 -9.079 -13.592 1.00 25.00 H new ATOM 0 HA GLU B 13 0.430 -9.294 -16.110 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.784 -10.186 -15.453 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.418 -8.554 -15.383 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.900 -8.325 -17.855 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -1.467 -10.023 -17.868 1.00 25.00 H new ATOM 524 N ALA B 14 -0.529 -6.185 -15.376 1.00 25.00 N ATOM 525 CA ALA B 14 -0.408 -4.796 -15.849 1.00 25.00 C ATOM 526 C ALA B 14 1.034 -4.335 -15.859 1.00 25.00 C ATOM 527 O ALA B 14 1.484 -3.706 -16.787 1.00 25.00 O ATOM 528 CB ALA B 14 -1.311 -3.869 -15.018 1.00 25.00 C ATOM 0 H ALA B 14 -0.971 -6.286 -14.462 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.750 -4.752 -16.883 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.212 -2.845 -15.379 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.348 -4.189 -15.115 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.014 -3.915 -13.970 1.00 25.00 H new ATOM 534 N LEU B 15 1.782 -4.764 -14.856 1.00 25.00 N ATOM 535 CA LEU B 15 3.177 -4.465 -14.783 1.00 25.00 C ATOM 536 C LEU B 15 3.907 -5.103 -15.941 1.00 25.00 C ATOM 537 O LEU B 15 4.710 -4.426 -16.612 1.00 25.00 O ATOM 538 CB LEU B 15 3.722 -4.962 -13.435 1.00 25.00 C ATOM 539 CG LEU B 15 4.636 -4.021 -12.664 1.00 25.00 C ATOM 540 CD1 LEU B 15 5.041 -4.719 -11.345 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.882 -3.658 -13.484 1.00 25.00 C ATOM 0 H LEU B 15 1.429 -5.325 -14.081 1.00 25.00 H new ATOM 0 HA LEU B 15 3.333 -3.388 -14.850 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.873 -5.206 -12.797 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.265 -5.890 -13.612 1.00 25.00 H new ATOM 0 HG LEU B 15 4.108 -3.091 -12.454 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.698 -4.063 -10.773 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.148 -4.938 -10.760 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.564 -5.649 -11.571 1.00 25.00 H new ATOM 0 HD21 LEU B 15 6.515 -2.985 -12.906 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.438 -4.565 -13.721 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.579 -3.166 -14.408 1.00 25.00 H new ATOM 553 N TYR B 16 3.620 -6.362 -16.217 1.00 25.00 N ATOM 554 CA TYR B 16 4.275 -7.053 -17.345 1.00 25.00 C ATOM 555 C TYR B 16 3.903 -6.346 -18.662 1.00 25.00 C ATOM 556 O TYR B 16 4.740 -6.109 -19.487 1.00 25.00 O ATOM 557 CB TYR B 16 3.818 -8.508 -17.329 1.00 25.00 C ATOM 558 CG TYR B 16 4.274 -9.312 -18.536 1.00 25.00 C ATOM 559 CD1 TYR B 16 5.539 -9.952 -18.562 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.421 -9.468 -19.640 1.00 25.00 C ATOM 561 CE1 TYR B 16 5.908 -10.736 -19.687 1.00 25.00 C ATOM 562 CE2 TYR B 16 3.778 -10.292 -20.744 1.00 25.00 C ATOM 563 CZ TYR B 16 5.038 -10.900 -20.753 1.00 25.00 C ATOM 564 OH TYR B 16 5.402 -11.676 -21.807 1.00 25.00 O ATOM 0 H TYR B 16 2.953 -6.930 -15.695 1.00 25.00 H new ATOM 0 HA TYR B 16 5.361 -7.023 -17.256 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.193 -8.986 -16.424 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.730 -8.536 -17.277 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.219 -9.844 -17.730 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.473 -8.951 -19.652 1.00 25.00 H new ATOM 0 HE1 TYR B 16 6.878 -11.210 -19.712 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.088 -10.445 -21.561 1.00 25.00 H new ATOM 0 HH TYR B 16 4.680 -11.688 -22.469 1.00 25.00 H new ATOM 574 N LEU B 17 2.650 -5.935 -18.829 1.00 25.00 N ATOM 575 CA LEU B 17 2.246 -5.259 -20.067 1.00 25.00 C ATOM 576 C LEU B 17 2.879 -3.928 -20.285 1.00 25.00 C ATOM 577 O LEU B 17 3.239 -3.643 -21.393 1.00 25.00 O ATOM 578 CB LEU B 17 0.707 -5.090 -20.135 1.00 25.00 C ATOM 579 CG LEU B 17 -0.090 -6.383 -20.420 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.593 -6.109 -20.142 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.067 -6.905 -21.822 1.00 25.00 C ATOM 0 H LEU B 17 1.906 -6.052 -18.141 1.00 25.00 H new ATOM 0 HA LEU B 17 2.601 -5.917 -20.860 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.362 -4.672 -19.189 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.473 -4.361 -20.910 1.00 25.00 H new ATOM 0 HG LEU B 17 0.312 -7.154 -19.762 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -2.170 -7.013 -20.339 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.723 -5.815 -19.100 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.943 -5.307 -20.792 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -0.523 -7.814 -21.940 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -0.279 -6.153 -22.531 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.117 -7.127 -22.012 1.00 25.00 H new ATOM 593 N VAL B 18 3.001 -3.096 -19.255 1.00 25.00 N ATOM 594 CA VAL B 18 3.520 -1.737 -19.504 1.00 25.00 C ATOM 595 C VAL B 18 5.011 -1.701 -19.619 1.00 25.00 C ATOM 596 O VAL B 18 5.594 -0.887 -20.353 1.00 25.00 O ATOM 597 CB VAL B 18 3.027 -0.707 -18.428 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.527 -1.033 -16.998 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.445 0.755 -18.841 1.00 25.00 C ATOM 0 H VAL B 18 2.765 -3.312 -18.287 1.00 25.00 H new ATOM 0 HA VAL B 18 3.109 -1.439 -20.469 1.00 25.00 H new ATOM 0 HB VAL B 18 1.940 -0.781 -18.398 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.151 -0.283 -16.302 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.165 -2.017 -16.702 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.617 -1.028 -16.984 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.097 1.460 -18.086 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.531 0.814 -18.920 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.997 1.003 -19.803 1.00 25.00 H new ATOM 609 N CYS B 19 5.672 -2.614 -18.903 1.00 25.00 N ATOM 610 CA CYS B 19 7.126 -2.680 -18.934 1.00 25.00 C ATOM 611 C CYS B 19 7.622 -3.495 -20.187 1.00 25.00 C ATOM 612 O CYS B 19 8.655 -3.131 -20.762 1.00 25.00 O ATOM 613 CB CYS B 19 7.671 -3.319 -17.636 1.00 25.00 C ATOM 614 SG CYS B 19 9.463 -3.221 -17.536 1.00 25.00 S ATOM 0 H CYS B 19 5.226 -3.308 -18.303 1.00 25.00 H new ATOM 0 HA CYS B 19 7.507 -1.662 -19.009 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.232 -2.818 -16.773 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.362 -4.363 -17.589 1.00 25.00 H new ATOM 619 N GLY B 20 6.958 -4.566 -20.570 1.00 25.00 N ATOM 620 CA GLY B 20 7.389 -5.340 -21.744 1.00 25.00 C ATOM 621 C GLY B 20 7.631 -6.778 -21.442 1.00 25.00 C ATOM 622 O GLY B 20 7.647 -7.110 -20.269 1.00 25.00 O ATOM 0 H GLY B 20 6.127 -4.927 -20.101 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.629 -5.262 -22.522 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.302 -4.901 -22.145 1.00 25.00 H new ATOM 626 N GLU B 21 7.923 -7.614 -22.427 1.00 25.00 N ATOM 627 CA GLU B 21 8.098 -9.059 -22.180 1.00 25.00 C ATOM 628 C GLU B 21 9.347 -9.348 -21.331 1.00 25.00 C ATOM 629 O GLU B 21 9.550 -10.450 -20.863 1.00 25.00 O ATOM 630 CB GLU B 21 8.213 -9.834 -23.484 1.00 25.00 C ATOM 631 CG GLU B 21 6.967 -9.827 -24.340 1.00 25.00 C ATOM 632 CD GLU B 21 7.028 -10.828 -25.480 1.00 25.00 C ATOM 633 OE1 GLU B 21 7.604 -10.624 -26.508 1.00 25.00 O ATOM 634 OE2 GLU B 21 6.510 -11.962 -25.197 1.00 25.00 O ATOM 0 H GLU B 21 8.045 -7.332 -23.400 1.00 25.00 H new ATOM 0 HA GLU B 21 7.211 -9.383 -21.636 1.00 25.00 H new ATOM 0 HB2 GLU B 21 9.037 -9.420 -24.064 1.00 25.00 H new ATOM 0 HB3 GLU B 21 8.473 -10.867 -23.254 1.00 25.00 H new ATOM 0 HG2 GLU B 21 6.102 -10.048 -23.715 1.00 25.00 H new ATOM 0 HG3 GLU B 21 6.818 -8.827 -24.748 1.00 25.00 H new ATOM 642 N ARG B 22 10.184 -8.313 -21.244 1.00 25.00 N ATOM 643 CA ARG B 22 11.427 -8.368 -20.499 1.00 25.00 C ATOM 644 C ARG B 22 11.217 -8.530 -19.005 1.00 25.00 C ATOM 645 O ARG B 22 12.119 -8.962 -18.306 1.00 25.00 O ATOM 646 CB ARG B 22 12.305 -7.143 -20.797 1.00 25.00 C ATOM 647 CG ARG B 22 11.719 -5.787 -20.394 1.00 25.00 C ATOM 648 CD ARG B 22 11.272 -4.946 -21.603 1.00 25.00 C ATOM 649 NE ARG B 22 12.415 -4.546 -22.434 1.00 25.00 N ATOM 650 CZ ARG B 22 12.608 -3.337 -22.946 1.00 25.00 C ATOM 651 NH1 ARG B 22 11.768 -2.341 -22.724 1.00 25.00 N ATOM 652 NH2 ARG B 22 13.643 -3.104 -23.653 1.00 25.00 N ATOM 0 H ARG B 22 10.011 -7.413 -21.692 1.00 25.00 H new ATOM 0 HA ARG B 22 11.948 -9.263 -20.839 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.259 -7.271 -20.286 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.516 -7.123 -21.866 1.00 25.00 H new ATOM 0 HG2 ARG B 22 10.867 -5.947 -19.734 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.463 -5.230 -19.825 1.00 25.00 H new ATOM 0 HD2 ARG B 22 10.566 -5.519 -22.205 1.00 25.00 H new ATOM 0 HD3 ARG B 22 10.746 -4.057 -21.255 1.00 25.00 H new ATOM 0 HE ARG B 22 13.119 -5.256 -22.634 1.00 25.00 H new ATOM 0 HH11 ARG B 22 10.942 -2.490 -22.144 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.946 -1.423 -23.133 1.00 25.00 H new ATOM 0 HH21 ARG B 22 14.321 -3.846 -23.824 1.00 25.00 H new ATOM 0 HH22 ARG B 22 13.793 -2.175 -24.047 1.00 25.00 H new ATOM 666 N GLY B 23 10.001 -8.278 -18.515 1.00 25.00 N ATOM 667 CA GLY B 23 9.682 -8.530 -17.127 1.00 25.00 C ATOM 668 C GLY B 23 10.243 -7.503 -16.187 1.00 25.00 C ATOM 669 O GLY B 23 10.605 -6.430 -16.561 1.00 25.00 O ATOM 0 H GLY B 23 9.230 -7.901 -19.065 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.599 -8.563 -17.012 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.062 -9.513 -16.848 1.00 25.00 H new ATOM 673 N PHE B 24 10.193 -7.828 -14.897 1.00 25.00 N ATOM 674 CA PHE B 24 10.577 -6.922 -13.803 1.00 25.00 C ATOM 675 C PHE B 24 11.498 -7.678 -12.855 1.00 25.00 C ATOM 676 O PHE B 24 11.672 -8.879 -12.939 1.00 25.00 O ATOM 677 CB PHE B 24 9.332 -6.430 -13.071 1.00 25.00 C ATOM 678 CG PHE B 24 8.272 -7.504 -12.868 1.00 25.00 C ATOM 679 CD1 PHE B 24 8.457 -8.509 -11.907 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.099 -7.533 -13.652 1.00 25.00 C ATOM 681 CE1 PHE B 24 7.478 -9.512 -11.699 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.117 -8.568 -13.480 1.00 25.00 C ATOM 683 CZ PHE B 24 6.327 -9.532 -12.496 1.00 25.00 C ATOM 0 H PHE B 24 9.880 -8.742 -14.571 1.00 25.00 H new ATOM 0 HA PHE B 24 11.098 -6.050 -14.199 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.626 -6.035 -12.099 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.895 -5.604 -13.632 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.361 -8.518 -11.316 1.00 25.00 H new ATOM 0 HD2 PHE B 24 6.937 -6.765 -14.393 1.00 25.00 H new ATOM 0 HE1 PHE B 24 7.619 -10.257 -10.930 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.234 -8.598 -14.101 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.590 -10.307 -12.346 1.00 25.00 H new