USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.353 K(o=-0.35,f=-0.86) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.94! C(o=-5.1!,f=-2!) USER MOD Set 2.2: A 12 SER OG : rot -170:sc= 0.421 USER MOD Set 2.3: A 15 GLN : amide:sc= -1.27 X(o=-5.1,f=-5.4!) USER MOD Set 2.4: A 19 TYR OH : rot 21:sc= 0.643 USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0336 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -160:sc= 0 USER MOD Single : A 9 SER OG : rot 83:sc= 1.12 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.63 K(o=-1.6,f=-4.1!) USER MOD Single : A 21 ASN : amide:sc= -0.0723 K(o=-0.072,f=-0.91) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : B 4 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.095) USER MOD Single : B 5 HIS : no HE2:sc= -1.65! C(o=-1.6!,f=-3.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.188 -3.410 8.896 1.00 0.00 N ATOM 2 CA GLY A 1 -7.359 -2.589 7.658 1.00 0.00 C ATOM 3 C GLY A 1 -7.094 -3.435 6.404 1.00 0.00 C ATOM 4 O GLY A 1 -7.354 -4.625 6.399 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.010 -3.275 9.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.110 -4.415 8.638 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.325 -3.112 9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.370 -2.183 7.622 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.675 -1.740 7.681 1.00 0.00 H new ATOM 10 N ILE A 2 -6.582 -2.795 5.378 1.00 0.00 N ATOM 11 CA ILE A 2 -6.281 -3.521 4.100 1.00 0.00 C ATOM 12 C ILE A 2 -4.809 -3.938 4.205 1.00 0.00 C ATOM 13 O ILE A 2 -3.946 -3.554 3.445 1.00 0.00 O ATOM 14 CB ILE A 2 -6.531 -2.552 2.898 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.979 -1.970 2.955 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.336 -3.298 1.552 1.00 0.00 C ATOM 17 CD1 ILE A 2 -9.075 -3.070 2.931 1.00 0.00 C ATOM 0 H ILE A 2 -6.359 -1.800 5.370 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.912 -4.396 3.940 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.812 -1.736 2.968 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.090 -1.374 3.861 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.128 -1.297 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.514 -2.610 0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.317 -3.681 1.493 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.040 -4.128 1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.059 -2.604 2.973 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.987 -3.651 2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.949 -3.728 3.790 1.00 0.00 H new ATOM 29 N VAL A 3 -4.607 -4.754 5.197 1.00 0.00 N ATOM 30 CA VAL A 3 -3.276 -5.322 5.543 1.00 0.00 C ATOM 31 C VAL A 3 -3.252 -6.802 5.124 1.00 0.00 C ATOM 32 O VAL A 3 -2.216 -7.374 4.838 1.00 0.00 O ATOM 33 CB VAL A 3 -3.101 -5.125 7.068 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.188 -5.881 7.850 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.727 -5.636 7.514 1.00 0.00 C ATOM 0 H VAL A 3 -5.354 -5.067 5.817 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.451 -4.834 5.025 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.187 -4.058 7.276 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.042 -5.726 8.919 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.170 -5.508 7.560 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.123 -6.946 7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.616 -5.492 8.589 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.640 -6.697 7.279 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.946 -5.083 6.991 1.00 0.00 H new ATOM 45 N GLU A 4 -4.432 -7.367 5.100 1.00 0.00 N ATOM 46 CA GLU A 4 -4.620 -8.802 4.721 1.00 0.00 C ATOM 47 C GLU A 4 -4.588 -8.988 3.199 1.00 0.00 C ATOM 48 O GLU A 4 -4.942 -10.030 2.681 1.00 0.00 O ATOM 49 CB GLU A 4 -5.990 -9.253 5.318 1.00 0.00 C ATOM 50 CG GLU A 4 -7.136 -8.376 4.726 1.00 0.00 C ATOM 51 CD GLU A 4 -8.441 -8.614 5.504 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.954 -9.718 5.391 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.850 -7.674 6.168 1.00 0.00 O ATOM 0 H GLU A 4 -5.297 -6.880 5.334 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.808 -9.412 5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.169 -10.304 5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.972 -9.161 6.404 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.861 -7.322 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.282 -8.618 3.673 1.00 0.00 H new ATOM 60 N GLN A 5 -4.159 -7.943 2.547 1.00 0.00 N ATOM 61 CA GLN A 5 -4.050 -7.911 1.073 1.00 0.00 C ATOM 62 C GLN A 5 -2.566 -7.856 0.665 1.00 0.00 C ATOM 63 O GLN A 5 -2.164 -8.506 -0.281 1.00 0.00 O ATOM 64 CB GLN A 5 -4.878 -6.675 0.637 1.00 0.00 C ATOM 65 CG GLN A 5 -5.146 -6.651 -0.877 1.00 0.00 C ATOM 66 CD GLN A 5 -3.887 -6.223 -1.633 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.428 -5.105 -1.513 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.303 -7.079 -2.421 1.00 0.00 N ATOM 0 H GLN A 5 -3.869 -7.077 3.002 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.440 -8.801 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.828 -6.671 1.171 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.348 -5.767 0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.462 -7.639 -1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.962 -5.963 -1.098 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.685 -8.019 -2.525 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.464 -6.810 -2.934 1.00 0.00 H new ATOM 77 N CYS A 6 -1.806 -7.076 1.401 1.00 0.00 N ATOM 78 CA CYS A 6 -0.350 -6.902 1.140 1.00 0.00 C ATOM 79 C CYS A 6 0.747 -7.480 2.035 1.00 0.00 C ATOM 80 O CYS A 6 1.842 -7.570 1.517 1.00 0.00 O ATOM 81 CB CYS A 6 -0.051 -5.364 0.991 1.00 0.00 C ATOM 82 SG CYS A 6 -0.800 -4.475 -0.398 1.00 0.00 S ATOM 0 H CYS A 6 -2.153 -6.539 2.196 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.257 -7.539 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.369 -4.873 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.030 -5.241 0.921 1.00 0.00 H new ATOM 87 N CYS A 7 0.542 -7.862 3.274 1.00 0.00 N ATOM 88 CA CYS A 7 1.698 -8.417 4.054 1.00 0.00 C ATOM 89 C CYS A 7 1.387 -9.850 4.408 1.00 0.00 C ATOM 90 O CYS A 7 2.121 -10.515 5.112 1.00 0.00 O ATOM 91 CB CYS A 7 1.875 -7.562 5.285 1.00 0.00 C ATOM 92 SG CYS A 7 3.130 -7.995 6.516 1.00 0.00 S ATOM 0 H CYS A 7 -0.349 -7.817 3.769 1.00 0.00 H new ATOM 0 HA CYS A 7 2.625 -8.402 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.089 -6.548 4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.914 -7.531 5.799 1.00 0.00 H new ATOM 97 N THR A 8 0.273 -10.256 3.868 1.00 0.00 N ATOM 98 CA THR A 8 -0.229 -11.624 4.069 1.00 0.00 C ATOM 99 C THR A 8 -0.019 -12.295 2.704 1.00 0.00 C ATOM 100 O THR A 8 -0.917 -12.923 2.182 1.00 0.00 O ATOM 101 CB THR A 8 -1.717 -11.503 4.478 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.658 -10.717 5.662 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.278 -12.848 4.965 1.00 0.00 C ATOM 0 H THR A 8 -0.321 -9.671 3.280 1.00 0.00 H new ATOM 0 HA THR A 8 0.264 -12.207 4.846 1.00 0.00 H new ATOM 0 HB THR A 8 -2.315 -11.127 3.648 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.483 -10.838 6.176 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.325 -12.726 5.244 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.199 -13.586 4.167 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.709 -13.188 5.831 1.00 0.00 H new ATOM 111 N SER A 9 1.191 -12.103 2.217 1.00 0.00 N ATOM 112 CA SER A 9 1.732 -12.612 0.898 1.00 0.00 C ATOM 113 C SER A 9 2.253 -11.326 0.237 1.00 0.00 C ATOM 114 O SER A 9 2.446 -10.340 0.924 1.00 0.00 O ATOM 115 CB SER A 9 0.632 -13.240 -0.033 1.00 0.00 C ATOM 116 OG SER A 9 0.327 -14.493 0.567 1.00 0.00 O ATOM 0 H SER A 9 1.888 -11.564 2.731 1.00 0.00 H new ATOM 0 HA SER A 9 2.466 -13.403 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.250 -12.602 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.000 -13.367 -1.051 1.00 0.00 H new ATOM 0 HG SER A 9 -0.318 -14.360 1.293 1.00 0.00 H new ATOM 122 N ILE A 10 2.472 -11.330 -1.054 1.00 0.00 N ATOM 123 CA ILE A 10 2.977 -10.094 -1.706 1.00 0.00 C ATOM 124 C ILE A 10 1.801 -9.475 -2.453 1.00 0.00 C ATOM 125 O ILE A 10 0.879 -10.142 -2.885 1.00 0.00 O ATOM 126 CB ILE A 10 4.109 -10.445 -2.706 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.109 -11.477 -2.073 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.873 -9.147 -3.073 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.780 -10.943 -0.800 1.00 0.00 C ATOM 0 H ILE A 10 2.324 -12.127 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 10 3.382 -9.402 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 10 3.670 -10.892 -3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.575 -12.398 -1.839 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.876 -11.730 -2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.672 -9.382 -3.776 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.184 -8.436 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.300 -8.709 -2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.461 -11.697 -0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.339 -10.037 -1.036 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.018 -10.716 -0.055 1.00 0.00 H new ATOM 141 N CYS A 11 1.913 -8.183 -2.556 1.00 0.00 N ATOM 142 CA CYS A 11 0.880 -7.348 -3.248 1.00 0.00 C ATOM 143 C CYS A 11 1.553 -6.479 -4.316 1.00 0.00 C ATOM 144 O CYS A 11 2.756 -6.539 -4.487 1.00 0.00 O ATOM 145 CB CYS A 11 0.180 -6.512 -2.157 1.00 0.00 C ATOM 146 SG CYS A 11 0.489 -4.750 -1.926 1.00 0.00 S ATOM 0 H CYS A 11 2.698 -7.651 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 11 0.138 -7.954 -3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.892 -6.620 -2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.405 -6.994 -1.205 1.00 0.00 H new ATOM 151 N SER A 12 0.755 -5.697 -4.999 1.00 0.00 N ATOM 152 CA SER A 12 1.289 -4.800 -6.079 1.00 0.00 C ATOM 153 C SER A 12 1.175 -3.291 -5.791 1.00 0.00 C ATOM 154 O SER A 12 0.869 -2.869 -4.693 1.00 0.00 O ATOM 155 CB SER A 12 0.536 -5.141 -7.397 1.00 0.00 C ATOM 156 OG SER A 12 -0.788 -4.639 -7.259 1.00 0.00 O ATOM 0 H SER A 12 -0.253 -5.639 -4.856 1.00 0.00 H new ATOM 0 HA SER A 12 2.360 -4.991 -6.148 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.033 -4.687 -8.254 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.525 -6.217 -7.568 1.00 0.00 H new ATOM 0 HG SER A 12 -1.341 -4.968 -7.998 1.00 0.00 H new ATOM 162 N LEU A 13 1.438 -2.560 -6.848 1.00 0.00 N ATOM 163 CA LEU A 13 1.414 -1.065 -6.891 1.00 0.00 C ATOM 164 C LEU A 13 0.124 -0.559 -7.583 1.00 0.00 C ATOM 165 O LEU A 13 -0.048 0.614 -7.844 1.00 0.00 O ATOM 166 CB LEU A 13 2.698 -0.676 -7.637 1.00 0.00 C ATOM 167 CG LEU A 13 2.763 0.814 -8.043 1.00 0.00 C ATOM 168 CD1 LEU A 13 2.627 1.730 -6.810 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.102 1.092 -8.739 1.00 0.00 C ATOM 0 H LEU A 13 1.686 -2.975 -7.746 1.00 0.00 H new ATOM 0 HA LEU A 13 1.393 -0.606 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.556 -0.908 -7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.785 -1.290 -8.533 1.00 0.00 H new ATOM 0 HG LEU A 13 1.936 1.024 -8.721 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.676 2.773 -7.124 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.671 1.543 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.438 1.523 -6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.151 2.142 -9.027 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.921 0.864 -8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.186 0.468 -9.629 1.00 0.00 H new ATOM 181 N TYR A 14 -0.745 -1.492 -7.848 1.00 0.00 N ATOM 182 CA TYR A 14 -2.065 -1.240 -8.506 1.00 0.00 C ATOM 183 C TYR A 14 -3.030 -1.345 -7.333 1.00 0.00 C ATOM 184 O TYR A 14 -3.808 -0.450 -7.059 1.00 0.00 O ATOM 185 CB TYR A 14 -2.344 -2.347 -9.538 1.00 0.00 C ATOM 186 CG TYR A 14 -3.685 -2.079 -10.244 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.932 -0.860 -10.839 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.670 -3.047 -10.283 1.00 0.00 C ATOM 189 CE1 TYR A 14 -5.136 -0.606 -11.458 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.880 -2.796 -10.904 1.00 0.00 C ATOM 191 CZ TYR A 14 -6.122 -1.570 -11.497 1.00 0.00 C ATOM 192 OH TYR A 14 -7.322 -1.287 -12.123 1.00 0.00 O ATOM 0 H TYR A 14 -0.587 -2.474 -7.623 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.131 -0.292 -9.040 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.538 -2.384 -10.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.371 -3.318 -9.044 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.171 -0.094 -10.819 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.493 -4.009 -9.824 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.310 0.356 -11.917 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.641 -3.562 -10.926 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.912 -2.067 -12.067 1.00 0.00 H new ATOM 202 N GLN A 15 -2.932 -2.468 -6.668 1.00 0.00 N ATOM 203 CA GLN A 15 -3.806 -2.720 -5.480 1.00 0.00 C ATOM 204 C GLN A 15 -3.518 -1.586 -4.488 1.00 0.00 C ATOM 205 O GLN A 15 -4.393 -1.101 -3.802 1.00 0.00 O ATOM 206 CB GLN A 15 -3.446 -4.091 -4.870 1.00 0.00 C ATOM 207 CG GLN A 15 -3.771 -5.212 -5.874 1.00 0.00 C ATOM 208 CD GLN A 15 -3.278 -6.534 -5.285 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.109 -6.694 -4.994 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.136 -7.499 -5.099 1.00 0.00 N ATOM 0 H GLN A 15 -2.284 -3.222 -6.896 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.864 -2.740 -5.741 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.387 -4.117 -4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.003 -4.245 -3.946 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.844 -5.256 -6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.287 -5.018 -6.831 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.117 -7.363 -5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.826 -8.389 -4.709 1.00 0.00 H new ATOM 219 N LEU A 16 -2.269 -1.212 -4.469 1.00 0.00 N ATOM 220 CA LEU A 16 -1.786 -0.122 -3.577 1.00 0.00 C ATOM 221 C LEU A 16 -2.561 1.179 -3.804 1.00 0.00 C ATOM 222 O LEU A 16 -2.981 1.847 -2.879 1.00 0.00 O ATOM 223 CB LEU A 16 -0.280 0.046 -3.866 1.00 0.00 C ATOM 224 CG LEU A 16 0.417 1.157 -3.039 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.117 0.989 -1.530 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.942 0.991 -3.265 1.00 0.00 C ATOM 0 H LEU A 16 -1.543 -1.629 -5.052 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.949 -0.376 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.222 -0.902 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.149 0.264 -4.926 1.00 0.00 H new ATOM 0 HG LEU A 16 0.059 2.138 -3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.616 1.779 -0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.959 1.050 -1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.482 0.019 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.479 1.754 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.254 0.003 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.166 1.099 -4.326 1.00 0.00 H new ATOM 238 N GLU A 17 -2.716 1.483 -5.058 1.00 0.00 N ATOM 239 CA GLU A 17 -3.446 2.720 -5.476 1.00 0.00 C ATOM 240 C GLU A 17 -4.816 2.883 -4.847 1.00 0.00 C ATOM 241 O GLU A 17 -5.178 3.955 -4.402 1.00 0.00 O ATOM 242 CB GLU A 17 -3.669 2.731 -6.949 1.00 0.00 C ATOM 243 CG GLU A 17 -2.361 2.598 -7.646 1.00 0.00 C ATOM 244 CD GLU A 17 -2.604 2.751 -9.158 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.424 1.998 -9.658 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.961 3.612 -9.734 1.00 0.00 O ATOM 0 H GLU A 17 -2.363 0.919 -5.831 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.801 3.532 -5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.331 1.913 -7.234 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.160 3.657 -7.247 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.664 3.358 -7.294 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.912 1.629 -7.429 1.00 0.00 H new ATOM 253 N ASN A 18 -5.530 1.791 -4.840 1.00 0.00 N ATOM 254 CA ASN A 18 -6.906 1.815 -4.261 1.00 0.00 C ATOM 255 C ASN A 18 -6.960 1.561 -2.754 1.00 0.00 C ATOM 256 O ASN A 18 -7.786 0.811 -2.263 1.00 0.00 O ATOM 257 CB ASN A 18 -7.762 0.766 -5.027 1.00 0.00 C ATOM 258 CG ASN A 18 -6.994 -0.556 -5.148 1.00 0.00 C ATOM 259 OD1 ASN A 18 -6.412 -0.846 -6.174 1.00 0.00 O ATOM 260 ND2 ASN A 18 -6.953 -1.380 -4.138 1.00 0.00 N ATOM 0 H ASN A 18 -5.225 0.889 -5.207 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.302 2.823 -4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.704 0.602 -4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.011 1.143 -6.019 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.436 -2.256 -4.215 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.437 -1.148 -3.271 1.00 0.00 H new ATOM 267 N TYR A 19 -6.058 2.219 -2.069 1.00 0.00 N ATOM 268 CA TYR A 19 -6.030 2.056 -0.580 1.00 0.00 C ATOM 269 C TYR A 19 -6.817 3.195 0.072 1.00 0.00 C ATOM 270 O TYR A 19 -7.932 2.953 0.489 1.00 0.00 O ATOM 271 CB TYR A 19 -4.573 2.071 -0.065 1.00 0.00 C ATOM 272 CG TYR A 19 -4.142 0.618 0.143 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.111 -0.267 -0.913 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.798 0.172 1.401 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.743 -1.579 -0.718 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.432 -1.134 1.597 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.402 -2.018 0.540 1.00 0.00 C ATOM 278 OH TYR A 19 -3.031 -3.325 0.759 1.00 0.00 O ATOM 0 H TYR A 19 -5.356 2.847 -2.462 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.484 1.100 -0.320 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.918 2.566 -0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.502 2.629 0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.378 0.072 -1.903 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.817 0.856 2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.722 -2.264 -1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.165 -1.473 2.587 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.737 -3.728 -0.085 1.00 0.00 H new ATOM 288 N CYS A 20 -6.256 4.378 0.153 1.00 0.00 N ATOM 289 CA CYS A 20 -6.991 5.521 0.781 1.00 0.00 C ATOM 290 C CYS A 20 -8.446 5.657 0.276 1.00 0.00 C ATOM 291 O CYS A 20 -9.361 5.384 1.029 1.00 0.00 O ATOM 292 CB CYS A 20 -6.183 6.802 0.503 1.00 0.00 C ATOM 293 SG CYS A 20 -5.529 7.079 -1.159 1.00 0.00 S ATOM 0 H CYS A 20 -5.321 4.601 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.077 5.340 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.817 7.652 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.341 6.817 1.195 1.00 0.00 H new ATOM 298 N ASN A 21 -8.619 6.061 -0.961 1.00 0.00 N ATOM 299 CA ASN A 21 -9.994 6.222 -1.540 1.00 0.00 C ATOM 300 C ASN A 21 -10.100 5.339 -2.790 1.00 0.00 C ATOM 301 O ASN A 21 -10.196 4.129 -2.737 1.00 0.00 O ATOM 302 CB ASN A 21 -10.222 7.699 -1.917 1.00 0.00 C ATOM 303 CG ASN A 21 -11.692 7.903 -2.326 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.135 7.452 -3.363 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.486 8.573 -1.537 1.00 0.00 N ATOM 0 H ASN A 21 -7.858 6.289 -1.601 1.00 0.00 H new ATOM 0 HA ASN A 21 -10.749 5.925 -0.813 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.975 8.343 -1.073 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.562 7.982 -2.737 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.463 8.711 -1.795 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.130 8.958 -0.662 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 10.827 -4.733 -8.983 1.00 0.00 N ATOM 314 CA PHE B 1 10.007 -5.043 -7.774 1.00 0.00 C ATOM 315 C PHE B 1 10.131 -6.538 -7.472 1.00 0.00 C ATOM 316 O PHE B 1 9.819 -7.386 -8.285 1.00 0.00 O ATOM 317 CB PHE B 1 8.563 -4.585 -8.085 1.00 0.00 C ATOM 318 CG PHE B 1 7.426 -5.458 -7.536 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.287 -5.754 -6.190 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.497 -5.950 -8.435 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.226 -6.533 -5.758 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.442 -6.723 -8.006 1.00 0.00 C ATOM 323 CZ PHE B 1 5.304 -7.017 -6.667 1.00 0.00 C ATOM 0 H1 PHE B 1 10.753 -3.719 -9.202 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.821 -4.976 -8.800 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.478 -5.288 -9.791 1.00 0.00 H new ATOM 0 HA PHE B 1 10.342 -4.521 -6.877 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.435 -3.576 -7.694 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.452 -4.524 -9.168 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.006 -5.377 -5.477 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.601 -5.725 -9.486 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.119 -6.763 -4.708 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.723 -7.099 -8.719 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.477 -7.624 -6.328 1.00 0.00 H new ATOM 335 N VAL B 2 10.594 -6.774 -6.271 1.00 0.00 N ATOM 336 CA VAL B 2 10.825 -8.144 -5.720 1.00 0.00 C ATOM 337 C VAL B 2 9.999 -8.261 -4.421 1.00 0.00 C ATOM 338 O VAL B 2 9.585 -7.259 -3.872 1.00 0.00 O ATOM 339 CB VAL B 2 12.365 -8.295 -5.426 1.00 0.00 C ATOM 340 CG1 VAL B 2 12.808 -9.760 -5.361 1.00 0.00 C ATOM 341 CG2 VAL B 2 13.232 -7.529 -6.458 1.00 0.00 C ATOM 0 H VAL B 2 10.834 -6.030 -5.616 1.00 0.00 H new ATOM 0 HA VAL B 2 10.522 -8.928 -6.414 1.00 0.00 H new ATOM 0 HB VAL B 2 12.522 -7.850 -4.443 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.877 -9.808 -5.156 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.263 -10.270 -4.567 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.599 -10.246 -6.314 1.00 0.00 H new ATOM 0 HG21 VAL B 2 14.287 -7.661 -6.216 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.037 -7.918 -7.457 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.983 -6.468 -6.427 1.00 0.00 H new ATOM 351 N ASN B 3 9.803 -9.487 -3.997 1.00 0.00 N ATOM 352 CA ASN B 3 9.031 -9.844 -2.743 1.00 0.00 C ATOM 353 C ASN B 3 8.749 -8.673 -1.779 1.00 0.00 C ATOM 354 O ASN B 3 9.602 -8.326 -0.983 1.00 0.00 O ATOM 355 CB ASN B 3 9.800 -10.943 -1.960 1.00 0.00 C ATOM 356 CG ASN B 3 9.612 -12.322 -2.604 1.00 0.00 C ATOM 357 OD1 ASN B 3 8.509 -12.813 -2.745 1.00 0.00 O ATOM 358 ND2 ASN B 3 10.662 -12.986 -3.006 1.00 0.00 N ATOM 0 H ASN B 3 10.164 -10.303 -4.491 1.00 0.00 H new ATOM 0 HA ASN B 3 8.059 -10.184 -3.100 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.861 -10.695 -1.929 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.449 -10.970 -0.928 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.551 -13.906 -3.433 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.593 -12.585 -2.893 1.00 0.00 H new ATOM 365 N GLN B 4 7.572 -8.104 -1.877 1.00 0.00 N ATOM 366 CA GLN B 4 7.192 -6.955 -0.990 1.00 0.00 C ATOM 367 C GLN B 4 5.892 -7.080 -0.143 1.00 0.00 C ATOM 368 O GLN B 4 4.795 -7.212 -0.659 1.00 0.00 O ATOM 369 CB GLN B 4 7.147 -5.716 -1.914 1.00 0.00 C ATOM 370 CG GLN B 4 6.779 -4.426 -1.147 1.00 0.00 C ATOM 371 CD GLN B 4 7.764 -4.198 0.004 1.00 0.00 C ATOM 372 OE1 GLN B 4 8.930 -3.929 -0.202 1.00 0.00 O ATOM 373 NE2 GLN B 4 7.334 -4.300 1.232 1.00 0.00 N ATOM 0 H GLN B 4 6.850 -8.388 -2.539 1.00 0.00 H new ATOM 0 HA GLN B 4 7.941 -6.900 -0.200 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.118 -5.587 -2.393 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.420 -5.884 -2.708 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.797 -3.573 -1.825 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.764 -4.502 -0.757 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.356 -4.526 1.413 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.976 -4.154 2.011 1.00 0.00 H new ATOM 382 N HIS B 5 6.089 -7.021 1.158 1.00 0.00 N ATOM 383 CA HIS B 5 4.963 -7.116 2.160 1.00 0.00 C ATOM 384 C HIS B 5 4.723 -5.736 2.820 1.00 0.00 C ATOM 385 O HIS B 5 5.669 -5.092 3.232 1.00 0.00 O ATOM 386 CB HIS B 5 5.291 -8.091 3.325 1.00 0.00 C ATOM 387 CG HIS B 5 5.616 -9.516 2.912 1.00 0.00 C ATOM 388 ND1 HIS B 5 4.753 -10.366 2.467 1.00 0.00 N ATOM 389 CD2 HIS B 5 6.813 -10.209 2.929 1.00 0.00 C ATOM 390 CE1 HIS B 5 5.339 -11.492 2.223 1.00 0.00 C ATOM 391 NE2 HIS B 5 6.620 -11.441 2.495 1.00 0.00 N ATOM 0 H HIS B 5 7.010 -6.908 1.581 1.00 0.00 H new ATOM 0 HA HIS B 5 4.094 -7.470 1.605 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.137 -7.691 3.883 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.441 -8.114 4.007 1.00 0.00 H new ATOM 0 HD1 HIS B 5 3.760 -10.178 2.329 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.762 -9.804 3.249 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.835 -12.368 1.842 1.00 0.00 H new ATOM 399 N LEU B 6 3.484 -5.313 2.915 1.00 0.00 N ATOM 400 CA LEU B 6 3.166 -3.983 3.551 1.00 0.00 C ATOM 401 C LEU B 6 2.254 -4.259 4.751 1.00 0.00 C ATOM 402 O LEU B 6 1.051 -4.355 4.585 1.00 0.00 O ATOM 403 CB LEU B 6 2.391 -3.036 2.613 1.00 0.00 C ATOM 404 CG LEU B 6 3.113 -2.708 1.289 1.00 0.00 C ATOM 405 CD1 LEU B 6 2.157 -1.859 0.420 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.330 -1.829 1.549 1.00 0.00 C ATOM 0 H LEU B 6 2.672 -5.831 2.579 1.00 0.00 H new ATOM 0 HA LEU B 6 4.110 -3.506 3.814 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.425 -3.485 2.383 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.192 -2.105 3.143 1.00 0.00 H new ATOM 0 HG LEU B 6 3.407 -3.643 0.812 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.644 -1.613 -0.523 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.247 -2.425 0.222 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.905 -0.940 0.948 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.827 -1.607 0.605 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.013 -0.898 2.019 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.022 -2.352 2.209 1.00 0.00 H new ATOM 418 N CYS B 7 2.816 -4.381 5.929 1.00 0.00 N ATOM 419 CA CYS B 7 1.934 -4.658 7.107 1.00 0.00 C ATOM 420 C CYS B 7 1.376 -3.378 7.745 1.00 0.00 C ATOM 421 O CYS B 7 0.183 -3.164 7.667 1.00 0.00 O ATOM 422 CB CYS B 7 2.746 -5.483 8.148 1.00 0.00 C ATOM 423 SG CYS B 7 2.339 -7.247 8.217 1.00 0.00 S ATOM 0 H CYS B 7 3.814 -4.304 6.124 1.00 0.00 H new ATOM 0 HA CYS B 7 1.069 -5.224 6.762 1.00 0.00 H new ATOM 0 HB2 CYS B 7 3.807 -5.379 7.922 1.00 0.00 H new ATOM 0 HB3 CYS B 7 2.586 -5.050 9.136 1.00 0.00 H new ATOM 428 N GLY B 8 2.201 -2.562 8.348 1.00 0.00 N ATOM 429 CA GLY B 8 1.672 -1.310 8.970 1.00 0.00 C ATOM 430 C GLY B 8 2.509 -0.122 8.547 1.00 0.00 C ATOM 431 O GLY B 8 2.089 0.690 7.746 1.00 0.00 O ATOM 0 H GLY B 8 3.207 -2.705 8.437 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.635 -1.158 8.672 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.682 -1.403 10.056 1.00 0.00 H new ATOM 435 N SER B 9 3.692 -0.075 9.100 1.00 0.00 N ATOM 436 CA SER B 9 4.651 1.030 8.801 1.00 0.00 C ATOM 437 C SER B 9 5.161 0.978 7.373 1.00 0.00 C ATOM 438 O SER B 9 5.721 1.937 6.877 1.00 0.00 O ATOM 439 CB SER B 9 5.834 0.928 9.778 1.00 0.00 C ATOM 440 OG SER B 9 6.371 -0.362 9.511 1.00 0.00 O ATOM 0 H SER B 9 4.041 -0.770 9.760 1.00 0.00 H new ATOM 0 HA SER B 9 4.128 1.979 8.920 1.00 0.00 H new ATOM 0 HB2 SER B 9 6.569 1.714 9.603 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.509 1.021 10.814 1.00 0.00 H new ATOM 0 HG SER B 9 7.143 -0.522 10.093 1.00 0.00 H new ATOM 446 N HIS B 10 4.947 -0.149 6.756 1.00 0.00 N ATOM 447 CA HIS B 10 5.393 -0.312 5.358 1.00 0.00 C ATOM 448 C HIS B 10 4.254 0.155 4.490 1.00 0.00 C ATOM 449 O HIS B 10 4.495 0.779 3.481 1.00 0.00 O ATOM 450 CB HIS B 10 5.640 -1.710 5.025 1.00 0.00 C ATOM 451 CG HIS B 10 6.819 -2.261 5.829 1.00 0.00 C ATOM 452 ND1 HIS B 10 6.858 -2.313 7.123 1.00 0.00 N ATOM 453 CD2 HIS B 10 8.027 -2.798 5.431 1.00 0.00 C ATOM 454 CE1 HIS B 10 7.982 -2.834 7.501 1.00 0.00 C ATOM 455 NE2 HIS B 10 8.739 -3.150 6.484 1.00 0.00 N ATOM 0 H HIS B 10 4.482 -0.960 7.164 1.00 0.00 H new ATOM 0 HA HIS B 10 6.317 0.247 5.210 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.747 -2.300 5.230 1.00 0.00 H new ATOM 0 HB3 HIS B 10 5.846 -1.803 3.959 1.00 0.00 H new ATOM 0 HD2 HIS B 10 8.344 -2.913 4.405 1.00 0.00 H new ATOM 0 HE1 HIS B 10 8.260 -2.989 8.533 1.00 0.00 H new ATOM 0 HE2 HIS B 10 9.667 -3.572 6.501 1.00 0.00 H new ATOM 463 N LEU B 11 3.041 -0.165 4.886 1.00 0.00 N ATOM 464 CA LEU B 11 1.877 0.285 4.067 1.00 0.00 C ATOM 465 C LEU B 11 2.048 1.768 3.975 1.00 0.00 C ATOM 466 O LEU B 11 2.084 2.257 2.882 1.00 0.00 O ATOM 467 CB LEU B 11 0.528 0.072 4.731 1.00 0.00 C ATOM 468 CG LEU B 11 -0.185 -1.184 4.320 1.00 0.00 C ATOM 469 CD1 LEU B 11 -1.582 -1.145 4.995 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.365 -1.248 2.776 1.00 0.00 C ATOM 0 H LEU B 11 2.814 -0.705 5.721 1.00 0.00 H new ATOM 0 HA LEU B 11 1.871 -0.272 3.130 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.669 0.056 5.812 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.111 0.926 4.506 1.00 0.00 H new ATOM 0 HG LEU B 11 0.391 -2.058 4.622 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.141 -2.041 4.726 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.462 -1.104 6.078 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.125 -0.263 4.657 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.884 -2.168 2.508 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.950 -0.391 2.442 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.613 -1.230 2.295 1.00 0.00 H new ATOM 482 N VAL B 12 2.165 2.410 5.106 1.00 0.00 N ATOM 483 CA VAL B 12 2.337 3.899 5.144 1.00 0.00 C ATOM 484 C VAL B 12 3.641 4.389 4.491 1.00 0.00 C ATOM 485 O VAL B 12 3.955 5.558 4.588 1.00 0.00 O ATOM 486 CB VAL B 12 2.274 4.366 6.624 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.849 4.116 7.215 1.00 0.00 C ATOM 488 CG2 VAL B 12 3.335 3.690 7.450 1.00 0.00 C ATOM 0 H VAL B 12 2.149 1.962 6.022 1.00 0.00 H new ATOM 0 HA VAL B 12 1.529 4.335 4.557 1.00 0.00 H new ATOM 0 HB VAL B 12 2.470 5.438 6.654 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.822 4.449 8.253 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.112 4.673 6.636 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.618 3.052 7.169 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.268 4.035 8.482 1.00 0.00 H new ATOM 0 HG22 VAL B 12 3.188 2.610 7.418 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.319 3.934 7.049 1.00 0.00 H new ATOM 498 N GLU B 13 4.371 3.508 3.850 1.00 0.00 N ATOM 499 CA GLU B 13 5.640 3.898 3.183 1.00 0.00 C ATOM 500 C GLU B 13 5.278 3.799 1.701 1.00 0.00 C ATOM 501 O GLU B 13 5.761 4.546 0.873 1.00 0.00 O ATOM 502 CB GLU B 13 6.735 2.888 3.673 1.00 0.00 C ATOM 503 CG GLU B 13 7.213 1.866 2.590 1.00 0.00 C ATOM 504 CD GLU B 13 8.155 2.485 1.527 1.00 0.00 C ATOM 505 OE1 GLU B 13 8.426 3.675 1.588 1.00 0.00 O ATOM 506 OE2 GLU B 13 8.565 1.695 0.695 1.00 0.00 O ATOM 0 H GLU B 13 4.132 2.520 3.763 1.00 0.00 H new ATOM 0 HA GLU B 13 6.041 4.889 3.395 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.598 3.452 4.027 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.344 2.335 4.527 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.727 1.041 3.083 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.341 1.445 2.090 1.00 0.00 H new ATOM 513 N ALA B 14 4.413 2.849 1.442 1.00 0.00 N ATOM 514 CA ALA B 14 3.920 2.581 0.072 1.00 0.00 C ATOM 515 C ALA B 14 2.572 3.315 -0.125 1.00 0.00 C ATOM 516 O ALA B 14 2.088 3.463 -1.229 1.00 0.00 O ATOM 517 CB ALA B 14 3.764 1.048 -0.063 1.00 0.00 C ATOM 0 H ALA B 14 4.021 2.233 2.154 1.00 0.00 H new ATOM 0 HA ALA B 14 4.608 2.942 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.401 0.806 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.729 0.568 0.099 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.051 0.688 0.679 1.00 0.00 H new ATOM 523 N LEU B 15 2.022 3.769 0.972 1.00 0.00 N ATOM 524 CA LEU B 15 0.721 4.494 0.990 1.00 0.00 C ATOM 525 C LEU B 15 1.085 5.972 1.052 1.00 0.00 C ATOM 526 O LEU B 15 0.355 6.809 0.565 1.00 0.00 O ATOM 527 CB LEU B 15 -0.013 3.944 2.217 1.00 0.00 C ATOM 528 CG LEU B 15 -1.353 4.597 2.564 1.00 0.00 C ATOM 529 CD1 LEU B 15 -2.343 4.449 1.384 1.00 0.00 C ATOM 530 CD2 LEU B 15 -1.911 3.858 3.802 1.00 0.00 C ATOM 0 H LEU B 15 2.443 3.660 1.894 1.00 0.00 H new ATOM 0 HA LEU B 15 0.064 4.365 0.130 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.183 2.878 2.063 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.646 4.040 3.080 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.220 5.660 2.764 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.292 4.918 1.644 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.930 4.933 0.499 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.506 3.391 1.176 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.869 4.294 4.084 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.048 2.803 3.565 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.210 3.956 4.631 1.00 0.00 H new ATOM 542 N TYR B 16 2.215 6.246 1.651 1.00 0.00 N ATOM 543 CA TYR B 16 2.704 7.654 1.765 1.00 0.00 C ATOM 544 C TYR B 16 3.055 8.066 0.321 1.00 0.00 C ATOM 545 O TYR B 16 2.940 9.213 -0.063 1.00 0.00 O ATOM 546 CB TYR B 16 3.983 7.691 2.645 1.00 0.00 C ATOM 547 CG TYR B 16 4.886 8.867 2.218 1.00 0.00 C ATOM 548 CD1 TYR B 16 4.748 10.138 2.739 1.00 0.00 C ATOM 549 CD2 TYR B 16 5.858 8.638 1.258 1.00 0.00 C ATOM 550 CE1 TYR B 16 5.570 11.160 2.301 1.00 0.00 C ATOM 551 CE2 TYR B 16 6.676 9.654 0.821 1.00 0.00 C ATOM 552 CZ TYR B 16 6.536 10.924 1.341 1.00 0.00 C ATOM 553 OH TYR B 16 7.355 11.948 0.908 1.00 0.00 O ATOM 0 H TYR B 16 2.827 5.546 2.071 1.00 0.00 H new ATOM 0 HA TYR B 16 1.967 8.316 2.219 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.709 7.795 3.695 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.527 6.751 2.550 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.997 10.334 3.490 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.975 7.646 0.846 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.456 12.152 2.713 1.00 0.00 H new ATOM 0 HE2 TYR B 16 7.428 9.457 0.071 1.00 0.00 H new ATOM 0 HH TYR B 16 7.977 11.606 0.232 1.00 0.00 H new ATOM 563 N LEU B 17 3.473 7.067 -0.413 1.00 0.00 N ATOM 564 CA LEU B 17 3.883 7.222 -1.836 1.00 0.00 C ATOM 565 C LEU B 17 2.724 7.283 -2.835 1.00 0.00 C ATOM 566 O LEU B 17 2.862 7.936 -3.852 1.00 0.00 O ATOM 567 CB LEU B 17 4.793 6.036 -2.199 1.00 0.00 C ATOM 568 CG LEU B 17 5.487 6.246 -3.589 1.00 0.00 C ATOM 569 CD1 LEU B 17 6.511 7.404 -3.511 1.00 0.00 C ATOM 570 CD2 LEU B 17 6.216 4.951 -4.004 1.00 0.00 C ATOM 0 H LEU B 17 3.549 6.111 -0.065 1.00 0.00 H new ATOM 0 HA LEU B 17 4.390 8.184 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.553 5.910 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.205 5.118 -2.220 1.00 0.00 H new ATOM 0 HG LEU B 17 4.724 6.494 -4.326 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.984 7.537 -4.484 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.999 8.324 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.272 7.168 -2.767 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.698 5.099 -4.970 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.970 4.702 -3.257 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.496 4.136 -4.078 1.00 0.00 H new ATOM 582 N VAL B 18 1.630 6.627 -2.539 1.00 0.00 N ATOM 583 CA VAL B 18 0.472 6.645 -3.494 1.00 0.00 C ATOM 584 C VAL B 18 -0.696 7.560 -3.092 1.00 0.00 C ATOM 585 O VAL B 18 -1.425 8.069 -3.921 1.00 0.00 O ATOM 586 CB VAL B 18 -0.009 5.182 -3.633 1.00 0.00 C ATOM 587 CG1 VAL B 18 -1.225 4.822 -2.736 1.00 0.00 C ATOM 588 CG2 VAL B 18 -0.291 4.850 -5.115 1.00 0.00 C ATOM 0 H VAL B 18 1.486 6.084 -1.688 1.00 0.00 H new ATOM 0 HA VAL B 18 0.821 7.068 -4.436 1.00 0.00 H new ATOM 0 HB VAL B 18 0.808 4.559 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.498 3.779 -2.895 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.962 4.973 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.069 5.461 -2.994 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.629 3.817 -5.199 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.064 5.517 -5.496 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.621 4.982 -5.697 1.00 0.00 H new ATOM 598 N CYS B 19 -0.819 7.723 -1.808 1.00 0.00 N ATOM 599 CA CYS B 19 -1.883 8.561 -1.187 1.00 0.00 C ATOM 600 C CYS B 19 -1.091 9.632 -0.486 1.00 0.00 C ATOM 601 O CYS B 19 -1.086 9.801 0.717 1.00 0.00 O ATOM 602 CB CYS B 19 -2.707 7.691 -0.220 1.00 0.00 C ATOM 603 SG CYS B 19 -3.654 6.347 -0.981 1.00 0.00 S ATOM 0 H CYS B 19 -0.194 7.288 -1.129 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.607 8.988 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.030 7.261 0.518 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.399 8.337 0.320 1.00 0.00 H new ATOM 608 N GLY B 20 -0.423 10.324 -1.361 1.00 0.00 N ATOM 609 CA GLY B 20 0.453 11.450 -0.986 1.00 0.00 C ATOM 610 C GLY B 20 -0.277 12.690 -1.516 1.00 0.00 C ATOM 611 O GLY B 20 -0.359 13.722 -0.879 1.00 0.00 O ATOM 0 H GLY B 20 -0.455 10.141 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.594 11.502 0.094 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.443 11.350 -1.432 1.00 0.00 H new ATOM 615 N GLU B 21 -0.797 12.486 -2.702 1.00 0.00 N ATOM 616 CA GLU B 21 -1.570 13.511 -3.467 1.00 0.00 C ATOM 617 C GLU B 21 -3.060 13.304 -3.118 1.00 0.00 C ATOM 618 O GLU B 21 -3.853 14.222 -3.200 1.00 0.00 O ATOM 619 CB GLU B 21 -1.319 13.299 -4.996 1.00 0.00 C ATOM 620 CG GLU B 21 -2.064 14.368 -5.841 1.00 0.00 C ATOM 621 CD GLU B 21 -1.521 15.771 -5.515 1.00 0.00 C ATOM 622 OE1 GLU B 21 -0.373 16.017 -5.840 1.00 0.00 O ATOM 623 OE2 GLU B 21 -2.296 16.524 -4.950 1.00 0.00 O ATOM 0 H GLU B 21 -0.709 11.598 -3.196 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.265 14.526 -3.212 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.250 13.349 -5.202 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.653 12.303 -5.288 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.936 14.158 -6.903 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.133 14.326 -5.634 1.00 0.00 H new ATOM 630 N ARG B 22 -3.378 12.089 -2.738 1.00 0.00 N ATOM 631 CA ARG B 22 -4.780 11.704 -2.356 1.00 0.00 C ATOM 632 C ARG B 22 -4.733 11.340 -0.849 1.00 0.00 C ATOM 633 O ARG B 22 -5.367 10.396 -0.414 1.00 0.00 O ATOM 634 CB ARG B 22 -5.228 10.462 -3.194 1.00 0.00 C ATOM 635 CG ARG B 22 -4.723 10.540 -4.662 1.00 0.00 C ATOM 636 CD ARG B 22 -5.336 11.733 -5.430 1.00 0.00 C ATOM 637 NE ARG B 22 -4.538 11.939 -6.683 1.00 0.00 N ATOM 638 CZ ARG B 22 -5.099 11.930 -7.863 1.00 0.00 C ATOM 639 NH1 ARG B 22 -5.773 10.877 -8.255 1.00 0.00 N ATOM 640 NH2 ARG B 22 -4.951 12.991 -8.603 1.00 0.00 N ATOM 0 H ARG B 22 -2.706 11.325 -2.674 1.00 0.00 H new ATOM 0 HA ARG B 22 -5.487 12.512 -2.546 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.848 9.553 -2.727 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.316 10.393 -3.188 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.637 10.628 -4.666 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.970 9.613 -5.179 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -6.380 11.534 -5.672 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.317 12.632 -4.814 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.532 12.090 -6.612 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -5.858 10.068 -7.640 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -6.212 10.866 -9.175 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.414 13.785 -8.254 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.372 13.028 -9.531 1.00 0.00 H new ATOM 654 N GLY B 23 -3.964 12.125 -0.128 1.00 0.00 N ATOM 655 CA GLY B 23 -3.726 12.008 1.358 1.00 0.00 C ATOM 656 C GLY B 23 -4.686 11.213 2.258 1.00 0.00 C ATOM 657 O GLY B 23 -5.861 11.044 1.989 1.00 0.00 O ATOM 0 H GLY B 23 -3.452 12.903 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.735 11.574 1.488 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.685 13.022 1.755 1.00 0.00 H new ATOM 661 N PHE B 24 -4.101 10.759 3.334 1.00 0.00 N ATOM 662 CA PHE B 24 -4.826 9.963 4.359 1.00 0.00 C ATOM 663 C PHE B 24 -4.340 10.381 5.754 1.00 0.00 C ATOM 664 O PHE B 24 -3.367 11.098 5.887 1.00 0.00 O ATOM 665 CB PHE B 24 -4.543 8.463 4.132 1.00 0.00 C ATOM 666 CG PHE B 24 -3.043 8.148 4.355 1.00 0.00 C ATOM 667 CD1 PHE B 24 -2.089 8.411 3.379 1.00 0.00 C ATOM 668 CD2 PHE B 24 -2.625 7.601 5.560 1.00 0.00 C ATOM 669 CE1 PHE B 24 -0.759 8.133 3.612 1.00 0.00 C ATOM 670 CE2 PHE B 24 -1.295 7.324 5.787 1.00 0.00 C ATOM 671 CZ PHE B 24 -0.359 7.591 4.813 1.00 0.00 C ATOM 0 H PHE B 24 -3.116 10.915 3.549 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.898 10.141 4.281 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.150 7.866 4.813 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.832 8.183 3.119 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.391 8.835 2.433 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.352 7.390 6.330 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.026 8.342 2.847 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.986 6.897 6.730 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.684 7.376 4.990 1.00 0.00 H new ATOM 681 N PHE B 25 -5.048 9.902 6.742 1.00 0.00 N ATOM 682 CA PHE B 25 -4.712 10.205 8.173 1.00 0.00 C ATOM 683 C PHE B 25 -4.566 8.882 8.940 1.00 0.00 C ATOM 684 O PHE B 25 -5.145 7.865 8.606 1.00 0.00 O ATOM 685 CB PHE B 25 -5.840 11.056 8.800 1.00 0.00 C ATOM 686 CG PHE B 25 -5.424 11.548 10.213 1.00 0.00 C ATOM 687 CD1 PHE B 25 -4.378 12.445 10.348 1.00 0.00 C ATOM 688 CD2 PHE B 25 -6.078 11.116 11.355 1.00 0.00 C ATOM 689 CE1 PHE B 25 -3.994 12.901 11.592 1.00 0.00 C ATOM 690 CE2 PHE B 25 -5.696 11.570 12.602 1.00 0.00 C ATOM 691 CZ PHE B 25 -4.654 12.466 12.725 1.00 0.00 C ATOM 0 H PHE B 25 -5.863 9.301 6.619 1.00 0.00 H new ATOM 0 HA PHE B 25 -3.777 10.763 8.226 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.058 11.911 8.160 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.754 10.467 8.868 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -3.856 12.792 9.468 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.896 10.416 11.269 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -3.175 13.600 11.680 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.214 11.223 13.484 1.00 0.00 H new ATOM 0 HZ PHE B 25 -4.357 12.824 13.699 1.00 0.00 H new TER 701 PHE B 25