USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 299 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 2 LYS NZ :NH3+ 146:sc= 0.52! (180deg=-0.323) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= -0.785! USER MOD Single : A 1 ASP N :NH3+ -176:sc= 0.932 (180deg=0.816) USER MOD Single : A 6 SER OG : rot 18:sc= 0.2 USER MOD Single : A 13 ASN : amide:sc= -2.96! C(o=-3!,f=-9.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 109:sc= 0.953 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.04 F(o=-2.2!,f=-1) USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= 1.93 (180deg=0.261) USER MOD Single : A 28 LYS NZ :NH3+ -125:sc= -5.76! (180deg=-8.76!) USER MOD Single : A 31 HIS : no HD1:sc= -0.834 K(o=-0.83,f=-2.1) USER MOD Single : A 34 SER OG : rot -19:sc= 0.782 USER MOD Single : A 37 ASN : amide:sc= -0.0423 X(o=-0.042,f=-0.042) USER MOD Single : A 39 ASN : amide:sc= -0.921 K(o=-0.92,f=-3.1!) USER MOD Single : A 44 THR OG1 : rot 18:sc= 0.245! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.458 1.628 -0.915 1.00 0.00 N ATOM 2 CA ASP A 1 1.510 1.444 -1.947 1.00 0.00 C ATOM 3 C ASP A 1 2.167 0.068 -1.733 1.00 0.00 C ATOM 4 O ASP A 1 2.086 -0.481 -0.654 1.00 0.00 O ATOM 5 CB ASP A 1 2.522 2.610 -1.798 1.00 0.00 C ATOM 6 CG ASP A 1 2.879 2.925 -0.344 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.611 2.088 0.499 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.399 4.007 -0.174 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.043 2.523 -1.086 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.218 0.839 -0.963 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.897 1.651 0.028 1.00 0.00 H new ATOM 0 HA ASP A 1 1.106 1.464 -2.959 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.433 2.362 -2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.106 3.503 -2.264 1.00 0.00 H new ATOM 15 N LYS A 2 2.797 -0.455 -2.750 1.00 0.00 N ATOM 16 CA LYS A 2 3.464 -1.804 -2.625 1.00 0.00 C ATOM 17 C LYS A 2 4.971 -1.704 -2.910 1.00 0.00 C ATOM 18 O LYS A 2 5.372 -0.960 -3.777 1.00 0.00 O ATOM 19 CB LYS A 2 2.810 -2.753 -3.645 1.00 0.00 C ATOM 20 CG LYS A 2 3.243 -4.239 -3.445 1.00 0.00 C ATOM 21 CD LYS A 2 2.252 -4.931 -2.487 1.00 0.00 C ATOM 22 CE LYS A 2 0.956 -5.306 -3.260 1.00 0.00 C ATOM 23 NZ LYS A 2 1.241 -6.423 -4.215 1.00 0.00 N ATOM 0 H LYS A 2 2.884 -0.014 -3.666 1.00 0.00 H new ATOM 0 HA LYS A 2 3.340 -2.177 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.726 -2.680 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.074 -2.434 -4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.262 -4.757 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.253 -4.284 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.706 -5.826 -2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.013 -4.269 -1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.177 -5.605 -2.559 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.581 -4.438 -3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.405 -7.037 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.468 -6.030 -5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.049 -6.979 -3.868 1.00 0.00 H new ATOM 37 N LEU A 3 5.784 -2.448 -2.210 1.00 0.00 N ATOM 38 CA LEU A 3 7.270 -2.391 -2.446 1.00 0.00 C ATOM 39 C LEU A 3 7.667 -3.527 -3.403 1.00 0.00 C ATOM 40 O LEU A 3 7.681 -4.677 -3.006 1.00 0.00 O ATOM 41 CB LEU A 3 7.989 -2.560 -1.080 1.00 0.00 C ATOM 42 CG LEU A 3 9.555 -2.553 -1.196 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.091 -1.175 -1.499 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.151 -3.028 0.106 1.00 0.00 C ATOM 0 H LEU A 3 5.489 -3.097 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 3 7.556 -1.438 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.678 -1.757 -0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.670 -3.497 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 3 9.831 -3.215 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.178 -1.215 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.678 -0.824 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.805 -0.490 -0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.238 -3.025 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.841 -2.363 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.805 -4.040 0.317 1.00 0.00 H new ATOM 56 N ILE A 4 7.992 -3.202 -4.626 1.00 0.00 N ATOM 57 CA ILE A 4 8.382 -4.283 -5.586 1.00 0.00 C ATOM 58 C ILE A 4 9.913 -4.438 -5.631 1.00 0.00 C ATOM 59 O ILE A 4 10.404 -5.456 -6.075 1.00 0.00 O ATOM 60 CB ILE A 4 7.806 -3.949 -6.986 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.367 -2.616 -7.502 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.295 -3.914 -6.954 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.140 -2.957 -8.748 1.00 0.00 C ATOM 0 H ILE A 4 8.006 -2.253 -5.000 1.00 0.00 H new ATOM 0 HA ILE A 4 7.969 -5.236 -5.254 1.00 0.00 H new ATOM 0 HB ILE A 4 8.113 -4.738 -7.673 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.565 -1.911 -7.719 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.010 -2.147 -6.758 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.915 -3.678 -7.948 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.915 -4.887 -6.642 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.964 -3.152 -6.248 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.569 -2.048 -9.170 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.940 -3.655 -8.500 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.471 -3.415 -9.477 1.00 0.00 H new ATOM 75 N GLY A 5 10.637 -3.450 -5.174 1.00 0.00 N ATOM 76 CA GLY A 5 12.137 -3.542 -5.188 1.00 0.00 C ATOM 77 C GLY A 5 12.738 -2.438 -4.315 1.00 0.00 C ATOM 78 O GLY A 5 12.023 -1.638 -3.739 1.00 0.00 O ATOM 0 H GLY A 5 10.260 -2.583 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.453 -4.519 -4.822 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.506 -3.450 -6.210 1.00 0.00 H new ATOM 82 N SER A 6 14.043 -2.392 -4.242 1.00 0.00 N ATOM 83 CA SER A 6 14.714 -1.343 -3.399 1.00 0.00 C ATOM 84 C SER A 6 15.235 -0.230 -4.312 1.00 0.00 C ATOM 85 O SER A 6 15.199 -0.339 -5.524 1.00 0.00 O ATOM 86 CB SER A 6 15.912 -1.953 -2.649 1.00 0.00 C ATOM 87 OG SER A 6 16.286 -0.985 -1.679 1.00 0.00 O ATOM 0 H SER A 6 14.675 -3.030 -4.725 1.00 0.00 H new ATOM 0 HA SER A 6 13.994 -0.950 -2.681 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.640 -2.897 -2.177 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.736 -2.164 -3.331 1.00 0.00 H new ATOM 0 HG SER A 6 15.548 -0.355 -1.544 1.00 0.00 H new ATOM 93 N CYS A 7 15.722 0.822 -3.715 1.00 0.00 N ATOM 94 CA CYS A 7 16.252 1.953 -4.536 1.00 0.00 C ATOM 95 C CYS A 7 17.675 2.307 -4.064 1.00 0.00 C ATOM 96 O CYS A 7 18.131 3.421 -4.168 1.00 0.00 O ATOM 97 CB CYS A 7 15.282 3.136 -4.391 1.00 0.00 C ATOM 98 SG CYS A 7 15.488 4.474 -5.594 1.00 0.00 S ATOM 0 H CYS A 7 15.777 0.950 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 7 16.321 1.683 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.263 2.757 -4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.393 3.552 -3.390 1.00 0.00 H new ATOM 103 N VAL A 8 18.363 1.317 -3.566 1.00 0.00 N ATOM 104 CA VAL A 8 19.766 1.511 -3.066 1.00 0.00 C ATOM 105 C VAL A 8 20.763 0.852 -4.038 1.00 0.00 C ATOM 106 O VAL A 8 21.088 -0.312 -3.897 1.00 0.00 O ATOM 107 CB VAL A 8 19.890 0.857 -1.655 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.273 1.064 -1.081 1.00 0.00 C ATOM 109 CG2 VAL A 8 18.865 1.442 -0.714 1.00 0.00 C ATOM 0 H VAL A 8 18.011 0.363 -3.480 1.00 0.00 H new ATOM 0 HA VAL A 8 19.992 2.575 -3.001 1.00 0.00 H new ATOM 0 HB VAL A 8 19.713 -0.213 -1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.332 0.598 -0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.013 0.612 -1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.473 2.132 -0.990 1.00 0.00 H new ATOM 0 HG21 VAL A 8 18.963 0.976 0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.026 2.516 -0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 8 17.865 1.257 -1.105 1.00 0.00 H new ATOM 119 N TRP A 9 21.200 1.590 -5.014 1.00 0.00 N ATOM 120 CA TRP A 9 22.187 1.073 -6.025 1.00 0.00 C ATOM 121 C TRP A 9 23.338 0.301 -5.323 1.00 0.00 C ATOM 122 O TRP A 9 24.326 0.887 -4.928 1.00 0.00 O ATOM 123 CB TRP A 9 22.747 2.291 -6.822 1.00 0.00 C ATOM 124 CG TRP A 9 22.465 2.126 -8.324 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.754 3.010 -9.078 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.867 1.100 -9.107 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.768 2.460 -10.278 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.409 1.309 -10.404 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.614 -0.043 -8.817 1.00 0.00 C ATOM 130 CZ2 TRP A 9 22.689 0.386 -11.406 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.898 -0.967 -9.819 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.434 -0.752 -11.115 1.00 0.00 C ATOM 0 H TRP A 9 20.913 2.557 -5.166 1.00 0.00 H new ATOM 0 HA TRP A 9 21.695 0.377 -6.704 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.290 3.212 -6.459 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.820 2.380 -6.655 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.291 3.936 -8.769 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.306 2.902 -11.072 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.973 -0.211 -7.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 22.328 0.553 -12.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 24.477 -1.850 -9.592 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.653 -1.468 -11.893 1.00 0.00 H new ATOM 143 N GLY A 10 23.195 -0.989 -5.185 1.00 0.00 N ATOM 144 CA GLY A 10 24.252 -1.810 -4.514 1.00 0.00 C ATOM 145 C GLY A 10 23.630 -3.090 -3.953 1.00 0.00 C ATOM 146 O GLY A 10 24.302 -4.092 -3.809 1.00 0.00 O ATOM 0 H GLY A 10 22.385 -1.517 -5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.040 -2.058 -5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.716 -1.237 -3.711 1.00 0.00 H new ATOM 150 N ALA A 11 22.358 -3.042 -3.646 1.00 0.00 N ATOM 151 CA ALA A 11 21.678 -4.260 -3.093 1.00 0.00 C ATOM 152 C ALA A 11 21.238 -5.164 -4.262 1.00 0.00 C ATOM 153 O ALA A 11 21.106 -4.711 -5.383 1.00 0.00 O ATOM 154 CB ALA A 11 20.471 -3.811 -2.306 1.00 0.00 C ATOM 0 H ALA A 11 21.762 -2.221 -3.752 1.00 0.00 H new ATOM 0 HA ALA A 11 22.354 -4.819 -2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.961 -4.682 -1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.789 -3.159 -1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.790 -3.268 -2.962 1.00 0.00 H new ATOM 160 N VAL A 12 20.984 -6.415 -3.987 1.00 0.00 N ATOM 161 CA VAL A 12 20.561 -7.349 -5.080 1.00 0.00 C ATOM 162 C VAL A 12 19.039 -7.239 -5.338 1.00 0.00 C ATOM 163 O VAL A 12 18.333 -8.225 -5.398 1.00 0.00 O ATOM 164 CB VAL A 12 20.986 -8.789 -4.635 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.767 -9.819 -5.717 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.437 -8.829 -4.215 1.00 0.00 C ATOM 0 H VAL A 12 21.050 -6.833 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 12 21.041 -7.097 -6.026 1.00 0.00 H new ATOM 0 HB VAL A 12 20.348 -9.036 -3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.078 -10.799 -5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.710 -9.849 -5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.354 -9.554 -6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.700 -9.842 -3.912 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.066 -8.525 -5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.592 -8.148 -3.378 1.00 0.00 H new ATOM 176 N ASN A 13 18.558 -6.029 -5.462 1.00 0.00 N ATOM 177 CA ASN A 13 17.092 -5.830 -5.725 1.00 0.00 C ATOM 178 C ASN A 13 16.775 -4.393 -6.167 1.00 0.00 C ATOM 179 O ASN A 13 15.659 -3.944 -5.981 1.00 0.00 O ATOM 180 CB ASN A 13 16.305 -6.153 -4.438 1.00 0.00 C ATOM 181 CG ASN A 13 16.828 -5.267 -3.309 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.359 -4.197 -3.517 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.707 -5.646 -2.078 1.00 0.00 N ATOM 0 H ASN A 13 19.108 -5.173 -5.394 1.00 0.00 H new ATOM 0 HA ASN A 13 16.801 -6.497 -6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.240 -5.979 -4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.422 -7.205 -4.178 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.053 -5.051 -1.325 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.266 -6.540 -1.861 1.00 0.00 H new ATOM 190 N TYR A 14 17.729 -3.693 -6.725 1.00 0.00 N ATOM 191 CA TYR A 14 17.420 -2.292 -7.151 1.00 0.00 C ATOM 192 C TYR A 14 16.586 -2.332 -8.432 1.00 0.00 C ATOM 193 O TYR A 14 16.790 -3.174 -9.282 1.00 0.00 O ATOM 194 CB TYR A 14 18.753 -1.544 -7.376 1.00 0.00 C ATOM 195 CG TYR A 14 18.535 -0.076 -7.799 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.362 0.272 -9.127 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.496 0.927 -6.849 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.156 1.591 -9.483 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.289 2.239 -7.212 1.00 0.00 C ATOM 200 CZ TYR A 14 18.117 2.580 -8.525 1.00 0.00 C ATOM 201 OH TYR A 14 17.894 3.900 -8.857 1.00 0.00 O ATOM 0 H TYR A 14 18.680 -4.016 -6.901 1.00 0.00 H new ATOM 0 HA TYR A 14 16.847 -1.769 -6.386 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.342 -1.572 -6.460 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.331 -2.059 -8.143 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.388 -0.492 -9.890 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.630 0.678 -5.807 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.024 1.849 -10.523 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.262 3.006 -6.452 1.00 0.00 H new ATOM 0 HH TYR A 14 17.901 4.447 -8.044 1.00 0.00 H new ATOM 211 N THR A 15 15.671 -1.421 -8.531 1.00 0.00 N ATOM 212 CA THR A 15 14.779 -1.323 -9.717 1.00 0.00 C ATOM 213 C THR A 15 15.048 -0.086 -10.557 1.00 0.00 C ATOM 214 O THR A 15 14.577 0.983 -10.221 1.00 0.00 O ATOM 215 CB THR A 15 13.328 -1.266 -9.259 1.00 0.00 C ATOM 216 OG1 THR A 15 13.337 -0.779 -7.917 1.00 0.00 O ATOM 217 CG2 THR A 15 12.732 -2.647 -9.248 1.00 0.00 C ATOM 0 H THR A 15 15.496 -0.715 -7.816 1.00 0.00 H new ATOM 0 HA THR A 15 14.976 -2.204 -10.328 1.00 0.00 H new ATOM 0 HB THR A 15 12.746 -0.631 -9.927 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.985 0.135 -7.898 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.694 -2.593 -8.919 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.773 -3.069 -10.252 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.297 -3.282 -8.565 1.00 0.00 H new ATOM 225 N SER A 16 15.788 -0.229 -11.621 1.00 0.00 N ATOM 226 CA SER A 16 16.073 0.956 -12.486 1.00 0.00 C ATOM 227 C SER A 16 14.752 1.524 -13.020 1.00 0.00 C ATOM 228 O SER A 16 14.473 2.700 -12.894 1.00 0.00 O ATOM 229 CB SER A 16 16.946 0.524 -13.669 1.00 0.00 C ATOM 230 OG SER A 16 17.030 1.691 -14.477 1.00 0.00 O ATOM 0 H SER A 16 16.206 -1.107 -11.930 1.00 0.00 H new ATOM 0 HA SER A 16 16.593 1.716 -11.902 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.931 0.195 -13.339 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.498 -0.307 -14.213 1.00 0.00 H new ATOM 0 HG SER A 16 17.579 1.503 -15.267 1.00 0.00 H new ATOM 236 N ASP A 17 13.955 0.667 -13.592 1.00 0.00 N ATOM 237 CA ASP A 17 12.661 1.146 -14.147 1.00 0.00 C ATOM 238 C ASP A 17 11.557 0.769 -13.151 1.00 0.00 C ATOM 239 O ASP A 17 10.809 -0.170 -13.318 1.00 0.00 O ATOM 240 CB ASP A 17 12.498 0.482 -15.514 1.00 0.00 C ATOM 241 CG ASP A 17 11.346 1.108 -16.306 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.593 1.898 -15.753 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.288 0.731 -17.460 1.00 0.00 O ATOM 0 H ASP A 17 14.140 -0.330 -13.698 1.00 0.00 H new ATOM 0 HA ASP A 17 12.614 2.226 -14.285 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.425 0.578 -16.080 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.314 -0.584 -15.383 1.00 0.00 H new ATOM 248 N CYS A 18 11.503 1.530 -12.098 1.00 0.00 N ATOM 249 CA CYS A 18 10.492 1.318 -11.021 1.00 0.00 C ATOM 250 C CYS A 18 9.065 1.166 -11.587 1.00 0.00 C ATOM 251 O CYS A 18 8.398 0.173 -11.361 1.00 0.00 O ATOM 252 CB CYS A 18 10.605 2.507 -10.097 1.00 0.00 C ATOM 253 SG CYS A 18 10.083 2.351 -8.376 1.00 0.00 S ATOM 0 H CYS A 18 12.135 2.314 -11.932 1.00 0.00 H new ATOM 0 HA CYS A 18 10.685 0.388 -10.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.649 2.820 -10.094 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.030 3.320 -10.540 1.00 0.00 H new ATOM 258 N ASN A 19 8.618 2.150 -12.331 1.00 0.00 N ATOM 259 CA ASN A 19 7.233 2.065 -12.902 1.00 0.00 C ATOM 260 C ASN A 19 7.186 1.029 -14.026 1.00 0.00 C ATOM 261 O ASN A 19 6.238 0.271 -14.082 1.00 0.00 O ATOM 262 CB ASN A 19 6.785 3.455 -13.451 1.00 0.00 C ATOM 263 CG ASN A 19 5.298 3.467 -13.901 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.573 2.382 -13.957 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.765 4.510 -14.215 1.00 0.00 N flip ATOM 0 H ASN A 19 9.140 2.994 -12.565 1.00 0.00 H new ATOM 0 HA ASN A 19 6.552 1.761 -12.107 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.934 4.211 -12.680 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.418 3.730 -14.294 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.294 5.382 -14.186 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.788 4.515 -14.508 1.00 0.00 H new ATOM 272 N GLY A 20 8.166 0.998 -14.891 1.00 0.00 N ATOM 273 CA GLY A 20 8.169 -0.007 -16.007 1.00 0.00 C ATOM 274 C GLY A 20 7.928 -1.391 -15.410 1.00 0.00 C ATOM 275 O GLY A 20 7.118 -2.164 -15.890 1.00 0.00 O ATOM 0 H GLY A 20 8.970 1.626 -14.876 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.394 0.232 -16.735 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.122 0.017 -16.536 1.00 0.00 H new ATOM 279 N GLU A 21 8.642 -1.680 -14.349 1.00 0.00 N ATOM 280 CA GLU A 21 8.466 -3.008 -13.691 1.00 0.00 C ATOM 281 C GLU A 21 7.076 -3.064 -13.057 1.00 0.00 C ATOM 282 O GLU A 21 6.341 -4.001 -13.282 1.00 0.00 O ATOM 283 CB GLU A 21 9.571 -3.181 -12.625 1.00 0.00 C ATOM 284 CG GLU A 21 9.601 -4.654 -12.041 1.00 0.00 C ATOM 285 CD GLU A 21 9.433 -5.741 -13.122 1.00 0.00 C ATOM 286 OE1 GLU A 21 9.981 -5.539 -14.190 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.764 -6.736 -12.856 1.00 0.00 O ATOM 0 H GLU A 21 9.329 -1.062 -13.917 1.00 0.00 H new ATOM 0 HA GLU A 21 8.549 -3.818 -14.416 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.540 -2.945 -13.065 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.407 -2.472 -11.814 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.545 -4.812 -11.520 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.807 -4.761 -11.302 1.00 0.00 H new ATOM 294 N CYS A 22 6.737 -2.076 -12.277 1.00 0.00 N ATOM 295 CA CYS A 22 5.386 -2.026 -11.608 1.00 0.00 C ATOM 296 C CYS A 22 4.283 -2.392 -12.637 1.00 0.00 C ATOM 297 O CYS A 22 3.449 -3.254 -12.419 1.00 0.00 O ATOM 298 CB CYS A 22 5.218 -0.613 -11.061 1.00 0.00 C ATOM 299 SG CYS A 22 4.002 -0.432 -9.737 1.00 0.00 S ATOM 0 H CYS A 22 7.343 -1.283 -12.065 1.00 0.00 H new ATOM 0 HA CYS A 22 5.304 -2.744 -10.792 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.184 -0.267 -10.693 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.935 0.045 -11.883 1.00 0.00 H new ATOM 304 N LYS A 23 4.318 -1.715 -13.752 1.00 0.00 N ATOM 305 CA LYS A 23 3.340 -1.933 -14.873 1.00 0.00 C ATOM 306 C LYS A 23 3.470 -3.413 -15.260 1.00 0.00 C ATOM 307 O LYS A 23 2.497 -4.131 -15.376 1.00 0.00 O ATOM 308 CB LYS A 23 3.767 -1.003 -16.049 1.00 0.00 C ATOM 309 CG LYS A 23 2.678 -0.711 -17.125 1.00 0.00 C ATOM 310 CD LYS A 23 1.647 0.289 -16.548 1.00 0.00 C ATOM 311 CE LYS A 23 0.405 -0.462 -16.075 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.307 0.359 -15.067 1.00 0.00 N ATOM 0 H LYS A 23 5.009 -0.990 -13.945 1.00 0.00 H new ATOM 0 HA LYS A 23 2.308 -1.705 -14.606 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.099 -0.053 -15.631 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.628 -1.451 -16.545 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.138 -0.299 -18.023 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.181 -1.636 -17.417 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.088 0.841 -15.718 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.373 1.021 -17.307 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.251 -0.672 -16.920 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.688 -1.423 -15.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.494 -0.215 -14.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.281 1.177 -14.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.208 0.692 -15.465 1.00 0.00 H new ATOM 326 N ARG A 24 4.688 -3.831 -15.465 1.00 0.00 N ATOM 327 CA ARG A 24 4.974 -5.244 -15.829 1.00 0.00 C ATOM 328 C ARG A 24 4.397 -6.178 -14.747 1.00 0.00 C ATOM 329 O ARG A 24 4.106 -7.331 -15.005 1.00 0.00 O ATOM 330 CB ARG A 24 6.497 -5.342 -15.932 1.00 0.00 C ATOM 331 CG ARG A 24 6.915 -6.297 -17.018 1.00 0.00 C ATOM 332 CD ARG A 24 6.878 -7.743 -16.487 1.00 0.00 C ATOM 333 NE ARG A 24 7.874 -7.842 -15.362 1.00 0.00 N ATOM 334 CZ ARG A 24 8.928 -8.567 -15.537 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.763 -9.821 -15.813 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.069 -7.978 -15.428 1.00 0.00 N ATOM 0 H ARG A 24 5.515 -3.238 -15.393 1.00 0.00 H new ATOM 0 HA ARG A 24 4.515 -5.544 -16.771 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.914 -4.355 -16.133 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.907 -5.672 -14.978 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.251 -6.198 -17.877 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.920 -6.052 -17.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.878 -7.996 -16.136 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.125 -8.448 -17.280 1.00 0.00 H new ATOM 0 HE ARG A 24 7.720 -7.348 -14.483 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.822 -10.208 -15.886 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.574 -10.422 -15.957 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.110 -6.982 -15.212 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.931 -8.508 -15.557 1.00 0.00 H new ATOM 350 N ARG A 25 4.241 -5.665 -13.554 1.00 0.00 N ATOM 351 CA ARG A 25 3.689 -6.512 -12.451 1.00 0.00 C ATOM 352 C ARG A 25 2.165 -6.430 -12.428 1.00 0.00 C ATOM 353 O ARG A 25 1.536 -6.915 -11.508 1.00 0.00 O ATOM 354 CB ARG A 25 4.233 -6.036 -11.067 1.00 0.00 C ATOM 355 CG ARG A 25 5.721 -5.610 -11.141 1.00 0.00 C ATOM 356 CD ARG A 25 6.547 -6.256 -10.036 1.00 0.00 C ATOM 357 NE ARG A 25 7.123 -7.488 -10.652 1.00 0.00 N ATOM 358 CZ ARG A 25 6.811 -8.660 -10.212 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.242 -9.003 -9.040 1.00 0.00 N ATOM 360 NH2 ARG A 25 6.088 -9.420 -10.970 1.00 0.00 N ATOM 0 H ARG A 25 4.469 -4.705 -13.296 1.00 0.00 H new ATOM 0 HA ARG A 25 4.002 -7.540 -12.634 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.634 -5.198 -10.711 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.122 -6.839 -10.339 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.131 -5.888 -12.112 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.793 -4.525 -11.063 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.332 -5.585 -9.687 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.928 -6.499 -9.172 1.00 0.00 H new ATOM 0 HE ARG A 25 7.773 -7.402 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.810 -8.354 -8.495 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.014 -9.922 -8.662 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.783 -9.086 -11.884 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.823 -10.353 -10.653 1.00 0.00 H new ATOM 374 N GLY A 26 1.584 -5.812 -13.422 1.00 0.00 N ATOM 375 CA GLY A 26 0.098 -5.700 -13.457 1.00 0.00 C ATOM 376 C GLY A 26 -0.338 -4.589 -12.504 1.00 0.00 C ATOM 377 O GLY A 26 -1.519 -4.427 -12.267 1.00 0.00 O ATOM 0 H GLY A 26 2.072 -5.382 -14.208 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.240 -5.481 -14.470 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.358 -6.646 -13.166 1.00 0.00 H new ATOM 381 N TYR A 27 0.599 -3.831 -11.978 1.00 0.00 N ATOM 382 CA TYR A 27 0.217 -2.729 -11.032 1.00 0.00 C ATOM 383 C TYR A 27 0.008 -1.429 -11.812 1.00 0.00 C ATOM 384 O TYR A 27 0.182 -1.369 -13.013 1.00 0.00 O ATOM 385 CB TYR A 27 1.341 -2.526 -9.990 1.00 0.00 C ATOM 386 CG TYR A 27 1.505 -3.746 -9.066 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.566 -4.766 -8.963 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.640 -3.815 -8.287 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.770 -5.819 -8.099 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.837 -4.867 -7.426 1.00 0.00 C ATOM 391 CZ TYR A 27 1.909 -5.869 -7.328 1.00 0.00 C ATOM 392 OH TYR A 27 2.128 -6.908 -6.449 1.00 0.00 O ATOM 0 H TYR A 27 1.598 -3.925 -12.159 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.708 -2.999 -10.522 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.282 -2.334 -10.506 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.121 -1.644 -9.389 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.330 -4.732 -9.565 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.382 -3.034 -8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.035 -6.607 -8.026 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.731 -4.904 -6.821 1.00 0.00 H new ATOM 0 HH TYR A 27 2.985 -6.775 -5.992 1.00 0.00 H new ATOM 402 N LYS A 28 -0.365 -0.401 -11.108 1.00 0.00 N ATOM 403 CA LYS A 28 -0.614 0.939 -11.722 1.00 0.00 C ATOM 404 C LYS A 28 0.734 1.565 -12.149 1.00 0.00 C ATOM 405 O LYS A 28 1.008 1.779 -13.318 1.00 0.00 O ATOM 406 CB LYS A 28 -1.311 1.833 -10.647 1.00 0.00 C ATOM 407 CG LYS A 28 -2.501 1.115 -9.892 1.00 0.00 C ATOM 408 CD LYS A 28 -2.808 1.895 -8.561 1.00 0.00 C ATOM 409 CE LYS A 28 -4.201 1.529 -7.957 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.239 0.117 -7.460 1.00 0.00 N ATOM 0 H LYS A 28 -0.513 -0.431 -10.099 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.249 0.853 -12.604 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.568 2.151 -9.915 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.690 2.735 -11.128 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.387 1.088 -10.526 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.237 0.081 -9.670 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.030 1.677 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.771 2.967 -8.756 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.431 2.209 -7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.973 1.669 -8.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.031 -0.387 -7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.346 -0.359 -7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.367 0.116 -6.428 1.00 0.00 H new ATOM 424 N GLY A 29 1.541 1.841 -11.169 1.00 0.00 N ATOM 425 CA GLY A 29 2.878 2.452 -11.410 1.00 0.00 C ATOM 426 C GLY A 29 3.563 2.653 -10.064 1.00 0.00 C ATOM 427 O GLY A 29 2.934 2.509 -9.037 1.00 0.00 O ATOM 0 H GLY A 29 1.327 1.666 -10.187 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.480 1.807 -12.050 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.772 3.405 -11.928 1.00 0.00 H new ATOM 431 N GLY A 30 4.826 2.974 -10.072 1.00 0.00 N ATOM 432 CA GLY A 30 5.576 3.185 -8.800 1.00 0.00 C ATOM 433 C GLY A 30 6.641 4.252 -8.965 1.00 0.00 C ATOM 434 O GLY A 30 6.614 5.018 -9.907 1.00 0.00 O ATOM 0 H GLY A 30 5.380 3.101 -10.919 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.884 3.477 -8.010 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.040 2.249 -8.488 1.00 0.00 H new ATOM 438 N HIS A 31 7.558 4.293 -8.042 1.00 0.00 N ATOM 439 CA HIS A 31 8.664 5.310 -8.096 1.00 0.00 C ATOM 440 C HIS A 31 9.645 5.035 -6.953 1.00 0.00 C ATOM 441 O HIS A 31 9.417 4.164 -6.135 1.00 0.00 O ATOM 442 CB HIS A 31 8.125 6.726 -7.853 1.00 0.00 C ATOM 443 CG HIS A 31 7.049 6.595 -6.753 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.782 6.352 -6.989 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.185 6.684 -5.349 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.123 6.285 -5.872 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.969 6.484 -4.901 1.00 0.00 N ATOM 0 H HIS A 31 7.596 3.663 -7.241 1.00 0.00 H new ATOM 0 HA HIS A 31 9.130 5.240 -9.079 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.924 7.398 -7.538 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.700 7.142 -8.766 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.082 6.873 -4.778 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.065 6.098 -5.767 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.716 6.484 -3.913 1.00 0.00 H new ATOM 456 N CYS A 32 10.700 5.803 -6.908 1.00 0.00 N ATOM 457 CA CYS A 32 11.693 5.597 -5.809 1.00 0.00 C ATOM 458 C CYS A 32 11.127 6.340 -4.595 1.00 0.00 C ATOM 459 O CYS A 32 10.317 7.235 -4.749 1.00 0.00 O ATOM 460 CB CYS A 32 13.043 6.190 -6.179 1.00 0.00 C ATOM 461 SG CYS A 32 14.360 6.021 -4.950 1.00 0.00 S ATOM 0 H CYS A 32 10.917 6.550 -7.568 1.00 0.00 H new ATOM 0 HA CYS A 32 11.846 4.535 -5.614 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.378 5.724 -7.105 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.905 7.251 -6.388 1.00 0.00 H new ATOM 466 N GLY A 33 11.540 5.963 -3.423 1.00 0.00 N ATOM 467 CA GLY A 33 11.025 6.637 -2.206 1.00 0.00 C ATOM 468 C GLY A 33 11.276 8.137 -2.208 1.00 0.00 C ATOM 469 O GLY A 33 10.501 8.860 -2.805 1.00 0.00 O ATOM 0 H GLY A 33 12.213 5.216 -3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.954 6.453 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.495 6.196 -1.327 1.00 0.00 H new ATOM 473 N SER A 34 12.319 8.598 -1.569 1.00 0.00 N ATOM 474 CA SER A 34 12.587 10.076 -1.549 1.00 0.00 C ATOM 475 C SER A 34 13.998 10.407 -1.045 1.00 0.00 C ATOM 476 O SER A 34 14.851 10.830 -1.798 1.00 0.00 O ATOM 477 CB SER A 34 11.619 10.834 -0.592 1.00 0.00 C ATOM 478 OG SER A 34 10.270 10.576 -0.956 1.00 0.00 O ATOM 0 H SER A 34 12.994 8.025 -1.063 1.00 0.00 H new ATOM 0 HA SER A 34 12.453 10.390 -2.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.793 10.519 0.437 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.817 11.905 -0.636 1.00 0.00 H new ATOM 0 HG SER A 34 10.238 10.243 -1.877 1.00 0.00 H new ATOM 484 N PHE A 35 14.231 10.196 0.234 1.00 0.00 N ATOM 485 CA PHE A 35 15.593 10.525 0.757 1.00 0.00 C ATOM 486 C PHE A 35 16.616 9.543 0.225 1.00 0.00 C ATOM 487 O PHE A 35 16.485 8.345 0.346 1.00 0.00 O ATOM 488 CB PHE A 35 15.583 10.475 2.289 1.00 0.00 C ATOM 489 CG PHE A 35 17.002 10.712 2.844 1.00 0.00 C ATOM 490 CD1 PHE A 35 17.896 9.658 2.938 1.00 0.00 C ATOM 491 CD2 PHE A 35 17.406 11.972 3.242 1.00 0.00 C ATOM 492 CE1 PHE A 35 19.172 9.866 3.422 1.00 0.00 C ATOM 493 CE2 PHE A 35 18.679 12.178 3.726 1.00 0.00 C ATOM 494 CZ PHE A 35 19.564 11.127 3.817 1.00 0.00 C ATOM 0 H PHE A 35 13.564 9.825 0.911 1.00 0.00 H new ATOM 0 HA PHE A 35 15.862 11.528 0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 35 14.902 11.231 2.679 1.00 0.00 H new ATOM 0 HB3 PHE A 35 15.211 9.507 2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 35 17.593 8.668 2.631 1.00 0.00 H new ATOM 0 HD2 PHE A 35 16.718 12.802 3.173 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.864 9.040 3.491 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.984 13.167 4.035 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.562 11.290 4.197 1.00 0.00 H new ATOM 504 N ALA A 36 17.645 10.120 -0.316 1.00 0.00 N ATOM 505 CA ALA A 36 18.772 9.349 -0.920 1.00 0.00 C ATOM 506 C ALA A 36 18.317 8.084 -1.693 1.00 0.00 C ATOM 507 O ALA A 36 19.103 7.175 -1.844 1.00 0.00 O ATOM 508 CB ALA A 36 19.719 8.964 0.191 1.00 0.00 C ATOM 0 H ALA A 36 17.760 11.132 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 36 19.257 9.987 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.554 8.398 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.096 9.864 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.192 8.351 0.922 1.00 0.00 H new ATOM 514 N ASN A 37 17.095 8.045 -2.173 1.00 0.00 N ATOM 515 CA ASN A 37 16.621 6.842 -2.939 1.00 0.00 C ATOM 516 C ASN A 37 16.893 5.539 -2.152 1.00 0.00 C ATOM 517 O ASN A 37 17.974 4.991 -2.222 1.00 0.00 O ATOM 518 CB ASN A 37 17.386 6.808 -4.306 1.00 0.00 C ATOM 519 CG ASN A 37 17.664 8.212 -4.863 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.765 8.987 -5.116 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.899 8.579 -5.066 1.00 0.00 N ATOM 0 H ASN A 37 16.406 8.790 -2.069 1.00 0.00 H new ATOM 0 HA ASN A 37 15.545 6.912 -3.100 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.330 6.279 -4.176 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.801 6.243 -5.031 1.00 0.00 H new ATOM 0 HD21 ASN A 37 19.101 9.509 -5.434 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.663 7.936 -4.857 1.00 0.00 H new ATOM 528 N VAL A 38 15.934 5.051 -1.415 1.00 0.00 N ATOM 529 CA VAL A 38 16.160 3.792 -0.632 1.00 0.00 C ATOM 530 C VAL A 38 15.206 2.647 -1.011 1.00 0.00 C ATOM 531 O VAL A 38 15.614 1.506 -1.061 1.00 0.00 O ATOM 532 CB VAL A 38 16.021 4.147 0.890 1.00 0.00 C ATOM 533 CG1 VAL A 38 17.091 5.147 1.263 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.667 4.744 1.197 1.00 0.00 C ATOM 0 H VAL A 38 15.006 5.463 -1.318 1.00 0.00 H new ATOM 0 HA VAL A 38 17.157 3.419 -0.866 1.00 0.00 H new ATOM 0 HB VAL A 38 16.131 3.228 1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 38 17.001 5.399 2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.074 4.715 1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.971 6.049 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 38 14.605 4.978 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.531 5.656 0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.887 4.029 0.937 1.00 0.00 H new ATOM 544 N ASN A 39 13.958 2.954 -1.266 1.00 0.00 N ATOM 545 CA ASN A 39 12.957 1.901 -1.638 1.00 0.00 C ATOM 546 C ASN A 39 12.123 2.274 -2.857 1.00 0.00 C ATOM 547 O ASN A 39 11.810 3.437 -3.023 1.00 0.00 O ATOM 548 CB ASN A 39 11.931 1.685 -0.539 1.00 0.00 C ATOM 549 CG ASN A 39 12.473 1.048 0.725 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.232 1.638 1.467 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.101 -0.165 1.021 1.00 0.00 N ATOM 0 H ASN A 39 13.584 3.902 -1.232 1.00 0.00 H new ATOM 0 HA ASN A 39 13.567 1.017 -1.826 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.488 2.647 -0.282 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.129 1.058 -0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 39 12.447 -0.612 1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 39 11.464 -0.668 0.404 1.00 0.00 H new ATOM 558 N CYS A 40 11.740 1.315 -3.661 1.00 0.00 N ATOM 559 CA CYS A 40 10.913 1.656 -4.855 1.00 0.00 C ATOM 560 C CYS A 40 9.473 1.259 -4.486 1.00 0.00 C ATOM 561 O CYS A 40 9.162 0.088 -4.380 1.00 0.00 O ATOM 562 CB CYS A 40 11.425 0.876 -6.078 1.00 0.00 C ATOM 563 SG CYS A 40 11.837 1.998 -7.435 1.00 0.00 S ATOM 0 H CYS A 40 11.960 0.326 -3.545 1.00 0.00 H new ATOM 0 HA CYS A 40 10.965 2.713 -5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.305 0.295 -5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.665 0.167 -6.406 1.00 0.00 H new ATOM 568 N TRP A 41 8.628 2.244 -4.317 1.00 0.00 N ATOM 569 CA TRP A 41 7.210 1.942 -3.938 1.00 0.00 C ATOM 570 C TRP A 41 6.275 2.026 -5.132 1.00 0.00 C ATOM 571 O TRP A 41 6.509 2.783 -6.051 1.00 0.00 O ATOM 572 CB TRP A 41 6.658 2.937 -2.932 1.00 0.00 C ATOM 573 CG TRP A 41 7.613 3.109 -1.775 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.529 4.101 -1.672 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.682 2.304 -0.708 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.109 3.831 -0.522 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.674 2.766 0.142 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.937 1.166 -0.393 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.930 2.081 1.327 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.193 0.481 0.791 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.194 0.941 1.654 1.00 0.00 C ATOM 0 H TRP A 41 8.852 3.233 -4.423 1.00 0.00 H new ATOM 0 HA TRP A 41 7.246 0.935 -3.522 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.490 3.898 -3.418 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.691 2.592 -2.564 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.732 4.909 -2.359 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.861 4.415 -0.156 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.166 0.819 -1.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.701 2.433 1.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.622 -0.401 1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.397 0.413 2.574 1.00 0.00 H new ATOM 592 N CYS A 42 5.221 1.263 -5.097 1.00 0.00 N ATOM 593 CA CYS A 42 4.221 1.256 -6.201 1.00 0.00 C ATOM 594 C CYS A 42 2.904 1.776 -5.652 1.00 0.00 C ATOM 595 O CYS A 42 2.714 1.849 -4.459 1.00 0.00 O ATOM 596 CB CYS A 42 3.998 -0.164 -6.735 1.00 0.00 C ATOM 597 SG CYS A 42 5.062 -0.798 -8.054 1.00 0.00 S ATOM 0 H CYS A 42 5.005 0.627 -4.329 1.00 0.00 H new ATOM 0 HA CYS A 42 4.589 1.881 -7.015 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.083 -0.848 -5.890 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.969 -0.222 -7.090 1.00 0.00 H new ATOM 602 N GLU A 43 2.007 2.124 -6.518 1.00 0.00 N ATOM 603 CA GLU A 43 0.696 2.644 -6.069 1.00 0.00 C ATOM 604 C GLU A 43 -0.221 1.507 -5.602 1.00 0.00 C ATOM 605 O GLU A 43 -0.584 1.479 -4.443 1.00 0.00 O ATOM 606 CB GLU A 43 0.196 3.439 -7.272 1.00 0.00 C ATOM 607 CG GLU A 43 1.267 4.559 -7.550 1.00 0.00 C ATOM 608 CD GLU A 43 1.156 5.190 -8.940 1.00 0.00 C ATOM 609 OE1 GLU A 43 0.730 4.508 -9.861 1.00 0.00 O ATOM 610 OE2 GLU A 43 1.534 6.345 -8.980 1.00 0.00 O ATOM 0 H GLU A 43 2.126 2.070 -7.530 1.00 0.00 H new ATOM 0 HA GLU A 43 0.741 3.284 -5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.078 2.792 -8.141 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.780 3.879 -7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.165 5.341 -6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.263 4.133 -7.434 1.00 0.00 H new ATOM 617 N THR A 44 -0.545 0.597 -6.479 1.00 0.00 N ATOM 618 CA THR A 44 -1.445 -0.560 -6.139 1.00 0.00 C ATOM 619 C THR A 44 -2.678 -0.174 -5.271 1.00 0.00 C ATOM 620 O THR A 44 -3.071 0.981 -5.302 1.00 0.00 O ATOM 621 CB THR A 44 -0.582 -1.657 -5.432 1.00 0.00 C ATOM 622 OG1 THR A 44 0.035 -1.036 -4.315 1.00 0.00 O ATOM 623 CG2 THR A 44 0.525 -2.093 -6.360 1.00 0.00 C ATOM 624 OXT THR A 44 -3.223 -1.054 -4.634 1.00 0.00 O ATOM 0 H THR A 44 -0.218 0.601 -7.445 1.00 0.00 H new ATOM 0 HA THR A 44 -1.870 -0.935 -7.070 1.00 0.00 H new ATOM 0 HB THR A 44 -1.201 -2.509 -5.151 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.437 -0.204 -4.101 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.129 -2.858 -5.872 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.094 -2.501 -7.274 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.153 -1.236 -6.605 1.00 0.00 H new TER 632 THR A 44