USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 14 TYR OH : rot 8:sc= 1.6 USER MOD Set 1.2: A 16 SER OG : rot 62:sc= 1.27 USER MOD Set 2.1: A 6 SER OG : rot 138:sc= 1.85 USER MOD Set 2.2: A 13 ASN : amide:sc= 0.344 K(o=2.2,f=0.59) USER MOD Single : A 1 ASP N :NH3+ 155:sc= 0.225 (180deg=-0.724) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 110:sc= 1.24 USER MOD Single : A 19 ASN :FLIP amide:sc= -3.41! F(o=-5.4,f=-3.4!) USER MOD Single : A 27 TYR OH : rot 150:sc= -1.09 USER MOD Single : A 28 LYS NZ :NH3+ -117:sc=-0.00837 (180deg=-4.63!) USER MOD Single : A 31 HIS : no HE2:sc= -1.26 K(o=-1.3,f=-5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.76! C(o=-0.76!,f=-4!) USER MOD Single : A 39 ASN : amide:sc= -0.0782 K(o=-0.078,f=-0.78) USER MOD Single : A 44 THR OG1 : rot 37:sc= 0.932 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.738 0.486 -0.126 1.00 0.00 N ATOM 2 CA ASP A 1 2.260 0.426 -1.516 1.00 0.00 C ATOM 3 C ASP A 1 2.864 -0.954 -1.728 1.00 0.00 C ATOM 4 O ASP A 1 3.285 -1.626 -0.805 1.00 0.00 O ATOM 5 CB ASP A 1 3.299 1.542 -1.717 1.00 0.00 C ATOM 6 CG ASP A 1 4.070 1.688 -0.429 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.031 0.978 -0.323 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.620 2.482 0.378 1.00 0.00 O ATOM 0 H1 ASP A 1 1.713 1.476 0.193 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.777 0.089 -0.099 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.358 -0.064 0.502 1.00 0.00 H new ATOM 0 HA ASP A 1 1.467 0.581 -2.248 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.971 1.295 -2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.808 2.480 -1.977 1.00 0.00 H new ATOM 15 N LYS A 2 2.886 -1.325 -2.976 1.00 0.00 N ATOM 16 CA LYS A 2 3.411 -2.634 -3.379 1.00 0.00 C ATOM 17 C LYS A 2 4.840 -2.476 -3.848 1.00 0.00 C ATOM 18 O LYS A 2 5.103 -1.958 -4.915 1.00 0.00 O ATOM 19 CB LYS A 2 2.511 -3.185 -4.497 1.00 0.00 C ATOM 20 CG LYS A 2 1.686 -4.398 -3.996 1.00 0.00 C ATOM 21 CD LYS A 2 2.702 -5.512 -3.507 1.00 0.00 C ATOM 22 CE LYS A 2 2.004 -6.804 -3.051 1.00 0.00 C ATOM 23 NZ LYS A 2 3.025 -7.740 -2.465 1.00 0.00 N ATOM 0 H LYS A 2 2.549 -0.750 -3.748 1.00 0.00 H new ATOM 0 HA LYS A 2 3.409 -3.334 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.838 -2.402 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.123 -3.483 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.026 -4.100 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.052 -4.784 -4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.394 -5.746 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.297 -5.117 -2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.237 -6.575 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.502 -7.277 -3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.556 -8.615 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.741 -7.967 -3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.484 -7.286 -1.650 1.00 0.00 H new ATOM 37 N LEU A 3 5.728 -2.926 -2.999 1.00 0.00 N ATOM 38 CA LEU A 3 7.178 -2.846 -3.311 1.00 0.00 C ATOM 39 C LEU A 3 7.431 -3.565 -4.638 1.00 0.00 C ATOM 40 O LEU A 3 6.609 -4.339 -5.107 1.00 0.00 O ATOM 41 CB LEU A 3 7.990 -3.512 -2.122 1.00 0.00 C ATOM 42 CG LEU A 3 9.551 -3.247 -2.228 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.192 -3.239 -0.859 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.267 -4.365 -2.944 1.00 0.00 C ATOM 0 H LEU A 3 5.504 -3.348 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 3 7.506 -1.811 -3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.622 -3.123 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.807 -4.586 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 3 9.641 -2.296 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.262 -3.055 -0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.744 -2.452 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.033 -4.204 -0.377 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.333 -4.142 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.117 -5.299 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.870 -4.463 -3.954 1.00 0.00 H new ATOM 56 N ILE A 4 8.568 -3.262 -5.194 1.00 0.00 N ATOM 57 CA ILE A 4 8.950 -3.897 -6.476 1.00 0.00 C ATOM 58 C ILE A 4 10.434 -4.304 -6.398 1.00 0.00 C ATOM 59 O ILE A 4 10.784 -5.385 -6.838 1.00 0.00 O ATOM 60 CB ILE A 4 8.583 -2.876 -7.604 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.418 -1.571 -7.538 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.106 -2.574 -7.526 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.842 -0.575 -8.515 1.00 0.00 C ATOM 0 H ILE A 4 9.247 -2.602 -4.814 1.00 0.00 H new ATOM 0 HA ILE A 4 8.417 -4.822 -6.697 1.00 0.00 H new ATOM 0 HB ILE A 4 8.825 -3.334 -8.563 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.400 -1.162 -6.528 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.461 -1.777 -7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.838 -1.863 -8.308 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.539 -3.495 -7.663 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.873 -2.146 -6.551 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.421 0.348 -8.478 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.883 -0.989 -9.523 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.806 -0.364 -8.251 1.00 0.00 H new ATOM 75 N GLY A 5 11.250 -3.445 -5.830 1.00 0.00 N ATOM 76 CA GLY A 5 12.698 -3.764 -5.711 1.00 0.00 C ATOM 77 C GLY A 5 13.448 -2.583 -5.096 1.00 0.00 C ATOM 78 O GLY A 5 12.880 -1.803 -4.344 1.00 0.00 O ATOM 0 H GLY A 5 10.971 -2.542 -5.447 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.833 -4.652 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.109 -3.994 -6.694 1.00 0.00 H new ATOM 82 N SER A 6 14.704 -2.489 -5.451 1.00 0.00 N ATOM 83 CA SER A 6 15.545 -1.414 -4.936 1.00 0.00 C ATOM 84 C SER A 6 15.542 -0.237 -5.924 1.00 0.00 C ATOM 85 O SER A 6 15.108 -0.359 -7.049 1.00 0.00 O ATOM 86 CB SER A 6 16.929 -1.999 -4.775 1.00 0.00 C ATOM 87 OG SER A 6 16.816 -3.347 -4.318 1.00 0.00 O ATOM 0 H SER A 6 15.173 -3.133 -6.088 1.00 0.00 H new ATOM 0 HA SER A 6 15.183 -1.030 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.463 -1.967 -5.724 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.507 -1.408 -4.064 1.00 0.00 H new ATOM 0 HG SER A 6 17.459 -3.910 -4.797 1.00 0.00 H new ATOM 93 N CYS A 7 16.028 0.888 -5.467 1.00 0.00 N ATOM 94 CA CYS A 7 16.090 2.108 -6.330 1.00 0.00 C ATOM 95 C CYS A 7 17.463 2.754 -6.120 1.00 0.00 C ATOM 96 O CYS A 7 17.580 3.948 -5.927 1.00 0.00 O ATOM 97 CB CYS A 7 14.948 3.120 -5.939 1.00 0.00 C ATOM 98 SG CYS A 7 15.020 4.732 -6.770 1.00 0.00 S ATOM 0 H CYS A 7 16.389 1.016 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 7 15.949 1.838 -7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 13.985 2.659 -6.160 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.983 3.283 -4.862 1.00 0.00 H new ATOM 103 N VAL A 8 18.476 1.923 -6.173 1.00 0.00 N ATOM 104 CA VAL A 8 19.879 2.392 -5.984 1.00 0.00 C ATOM 105 C VAL A 8 20.683 2.035 -7.235 1.00 0.00 C ATOM 106 O VAL A 8 20.693 0.888 -7.654 1.00 0.00 O ATOM 107 CB VAL A 8 20.512 1.689 -4.749 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.929 2.156 -4.518 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.694 1.989 -3.518 1.00 0.00 C ATOM 0 H VAL A 8 18.384 0.921 -6.343 1.00 0.00 H new ATOM 0 HA VAL A 8 19.888 3.470 -5.821 1.00 0.00 H new ATOM 0 HB VAL A 8 20.524 0.617 -4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.343 1.646 -3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.535 1.928 -5.395 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.934 3.232 -4.344 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.141 1.495 -2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.673 3.066 -3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.677 1.624 -3.659 1.00 0.00 H new ATOM 119 N TRP A 9 21.335 3.033 -7.771 1.00 0.00 N ATOM 120 CA TRP A 9 22.158 2.830 -8.990 1.00 0.00 C ATOM 121 C TRP A 9 23.456 2.151 -8.545 1.00 0.00 C ATOM 122 O TRP A 9 24.523 2.732 -8.590 1.00 0.00 O ATOM 123 CB TRP A 9 22.442 4.216 -9.658 1.00 0.00 C ATOM 124 CG TRP A 9 21.507 4.480 -10.854 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.968 4.902 -12.066 1.00 0.00 C ATOM 126 CD2 TRP A 9 20.157 4.342 -10.915 1.00 0.00 C ATOM 127 NE1 TRP A 9 20.872 4.991 -12.790 1.00 0.00 N ATOM 128 CE2 TRP A 9 19.733 4.678 -12.198 1.00 0.00 C ATOM 129 CE3 TRP A 9 19.205 3.948 -9.975 1.00 0.00 C ATOM 130 CZ2 TRP A 9 18.387 4.621 -12.543 1.00 0.00 C ATOM 131 CZ3 TRP A 9 17.856 3.889 -10.313 1.00 0.00 C ATOM 132 CH2 TRP A 9 17.445 4.225 -11.599 1.00 0.00 C ATOM 0 H TRP A 9 21.330 3.987 -7.410 1.00 0.00 H new ATOM 0 HA TRP A 9 21.648 2.208 -9.725 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.318 5.007 -8.919 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.479 4.252 -9.993 1.00 0.00 H new ATOM 0 HD1 TRP A 9 22.986 5.112 -12.361 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.901 5.289 -13.765 1.00 0.00 H new ATOM 0 HE3 TRP A 9 19.518 3.686 -8.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 18.073 4.884 -13.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 17.128 3.582 -9.577 1.00 0.00 H new ATOM 0 HH2 TRP A 9 16.399 4.179 -11.863 1.00 0.00 H new ATOM 143 N GLY A 10 23.310 0.920 -8.124 1.00 0.00 N ATOM 144 CA GLY A 10 24.472 0.120 -7.653 1.00 0.00 C ATOM 145 C GLY A 10 24.108 -0.720 -6.434 1.00 0.00 C ATOM 146 O GLY A 10 24.701 -0.576 -5.381 1.00 0.00 O ATOM 0 H GLY A 10 22.416 0.430 -8.088 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.818 -0.531 -8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.298 0.786 -7.405 1.00 0.00 H new ATOM 150 N ALA A 11 23.128 -1.570 -6.626 1.00 0.00 N ATOM 151 CA ALA A 11 22.655 -2.465 -5.536 1.00 0.00 C ATOM 152 C ALA A 11 21.978 -3.693 -6.150 1.00 0.00 C ATOM 153 O ALA A 11 21.825 -3.791 -7.355 1.00 0.00 O ATOM 154 CB ALA A 11 21.663 -1.721 -4.677 1.00 0.00 C ATOM 0 H ALA A 11 22.631 -1.679 -7.510 1.00 0.00 H new ATOM 0 HA ALA A 11 23.501 -2.782 -4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.314 -2.373 -3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.142 -0.842 -4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.815 -1.409 -5.287 1.00 0.00 H new ATOM 160 N VAL A 12 21.576 -4.580 -5.276 1.00 0.00 N ATOM 161 CA VAL A 12 20.902 -5.831 -5.708 1.00 0.00 C ATOM 162 C VAL A 12 19.432 -5.500 -5.966 1.00 0.00 C ATOM 163 O VAL A 12 18.958 -4.424 -5.644 1.00 0.00 O ATOM 164 CB VAL A 12 21.040 -6.905 -4.579 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.790 -8.309 -5.081 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.404 -6.853 -3.933 1.00 0.00 C ATOM 0 H VAL A 12 21.690 -4.484 -4.267 1.00 0.00 H new ATOM 0 HA VAL A 12 21.353 -6.231 -6.616 1.00 0.00 H new ATOM 0 HB VAL A 12 20.275 -6.660 -3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.899 -9.015 -4.257 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.780 -8.376 -5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.511 -8.550 -5.862 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.466 -7.612 -3.153 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.170 -7.042 -4.685 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.561 -5.868 -3.494 1.00 0.00 H new ATOM 176 N ASN A 13 18.746 -6.457 -6.534 1.00 0.00 N ATOM 177 CA ASN A 13 17.301 -6.309 -6.874 1.00 0.00 C ATOM 178 C ASN A 13 17.085 -4.916 -7.492 1.00 0.00 C ATOM 179 O ASN A 13 16.029 -4.326 -7.371 1.00 0.00 O ATOM 180 CB ASN A 13 16.406 -6.471 -5.578 1.00 0.00 C ATOM 181 CG ASN A 13 17.171 -6.857 -4.299 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.626 -7.968 -4.136 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.352 -5.985 -3.355 1.00 0.00 N ATOM 0 H ASN A 13 19.142 -7.363 -6.784 1.00 0.00 H new ATOM 0 HA ASN A 13 17.011 -7.084 -7.584 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.880 -5.533 -5.399 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.648 -7.229 -5.772 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.863 -6.245 -2.511 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.983 -5.039 -3.457 1.00 0.00 H new ATOM 190 N TYR A 14 18.125 -4.449 -8.128 1.00 0.00 N ATOM 191 CA TYR A 14 18.101 -3.124 -8.784 1.00 0.00 C ATOM 192 C TYR A 14 16.866 -3.015 -9.689 1.00 0.00 C ATOM 193 O TYR A 14 16.522 -3.969 -10.362 1.00 0.00 O ATOM 194 CB TYR A 14 19.429 -3.025 -9.548 1.00 0.00 C ATOM 195 CG TYR A 14 19.459 -1.807 -10.461 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.341 -0.537 -9.946 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.612 -1.977 -11.822 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.378 0.549 -10.781 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.650 -0.887 -12.654 1.00 0.00 C ATOM 200 CZ TYR A 14 19.533 0.380 -12.133 1.00 0.00 C ATOM 201 OH TYR A 14 19.568 1.473 -12.961 1.00 0.00 O ATOM 0 H TYR A 14 19.010 -4.949 -8.219 1.00 0.00 H new ATOM 0 HA TYR A 14 18.017 -2.294 -8.082 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.255 -2.969 -8.839 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.578 -3.928 -10.140 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.219 -0.396 -8.882 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.702 -2.971 -12.233 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.285 1.544 -10.372 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.772 -1.024 -13.718 1.00 0.00 H new ATOM 0 HH TYR A 14 19.600 2.291 -12.422 1.00 0.00 H new ATOM 211 N THR A 15 16.264 -1.855 -9.676 1.00 0.00 N ATOM 212 CA THR A 15 15.063 -1.648 -10.513 1.00 0.00 C ATOM 213 C THR A 15 15.479 -1.082 -11.866 1.00 0.00 C ATOM 214 O THR A 15 15.460 -1.802 -12.842 1.00 0.00 O ATOM 215 CB THR A 15 14.147 -0.721 -9.698 1.00 0.00 C ATOM 216 OG1 THR A 15 13.583 -1.547 -8.690 1.00 0.00 O ATOM 217 CG2 THR A 15 12.925 -0.206 -10.408 1.00 0.00 C ATOM 0 H THR A 15 16.556 -1.050 -9.122 1.00 0.00 H new ATOM 0 HA THR A 15 14.524 -2.567 -10.743 1.00 0.00 H new ATOM 0 HB THR A 15 14.765 0.127 -9.404 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.956 -1.300 -7.818 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.357 0.436 -9.735 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.228 0.365 -11.285 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.304 -1.046 -10.719 1.00 0.00 H new ATOM 225 N SER A 16 15.843 0.173 -11.910 1.00 0.00 N ATOM 226 CA SER A 16 16.273 0.842 -13.180 1.00 0.00 C ATOM 227 C SER A 16 15.037 1.422 -13.853 1.00 0.00 C ATOM 228 O SER A 16 15.106 2.475 -14.457 1.00 0.00 O ATOM 229 CB SER A 16 16.939 -0.129 -14.213 1.00 0.00 C ATOM 230 OG SER A 16 17.875 0.704 -14.904 1.00 0.00 O ATOM 0 H SER A 16 15.861 0.783 -11.093 1.00 0.00 H new ATOM 0 HA SER A 16 17.012 1.593 -12.901 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.435 -0.963 -13.717 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.203 -0.556 -14.894 1.00 0.00 H new ATOM 0 HG SER A 16 18.543 1.040 -14.271 1.00 0.00 H new ATOM 236 N ASP A 17 13.951 0.709 -13.761 1.00 0.00 N ATOM 237 CA ASP A 17 12.676 1.154 -14.361 1.00 0.00 C ATOM 238 C ASP A 17 11.530 0.870 -13.404 1.00 0.00 C ATOM 239 O ASP A 17 10.778 -0.056 -13.608 1.00 0.00 O ATOM 240 CB ASP A 17 12.526 0.417 -15.706 1.00 0.00 C ATOM 241 CG ASP A 17 12.738 -1.097 -15.594 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.912 -1.420 -15.543 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.764 -1.830 -15.569 1.00 0.00 O ATOM 0 H ASP A 17 13.899 -0.189 -13.280 1.00 0.00 H new ATOM 0 HA ASP A 17 12.663 2.229 -14.542 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.531 0.609 -16.109 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.243 0.826 -16.418 1.00 0.00 H new ATOM 248 N CYS A 18 11.422 1.668 -12.367 1.00 0.00 N ATOM 249 CA CYS A 18 10.334 1.481 -11.361 1.00 0.00 C ATOM 250 C CYS A 18 9.045 1.179 -12.111 1.00 0.00 C ATOM 251 O CYS A 18 8.565 0.064 -12.074 1.00 0.00 O ATOM 252 CB CYS A 18 10.266 2.781 -10.508 1.00 0.00 C ATOM 253 SG CYS A 18 9.696 2.695 -8.791 1.00 0.00 S ATOM 0 H CYS A 18 12.050 2.449 -12.175 1.00 0.00 H new ATOM 0 HA CYS A 18 10.512 0.646 -10.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.265 3.218 -10.499 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.617 3.482 -11.033 1.00 0.00 H new ATOM 258 N ASN A 19 8.521 2.174 -12.778 1.00 0.00 N ATOM 259 CA ASN A 19 7.267 1.997 -13.557 1.00 0.00 C ATOM 260 C ASN A 19 7.282 0.633 -14.249 1.00 0.00 C ATOM 261 O ASN A 19 6.257 0.007 -14.418 1.00 0.00 O ATOM 262 CB ASN A 19 7.149 3.062 -14.623 1.00 0.00 C ATOM 263 CG ASN A 19 5.675 3.105 -15.026 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.137 2.078 -15.607 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.986 4.075 -14.808 1.00 0.00 N flip ATOM 0 H ASN A 19 8.917 3.113 -12.814 1.00 0.00 H new ATOM 0 HA ASN A 19 6.425 2.071 -12.869 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.477 4.030 -14.243 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.780 2.826 -15.480 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.388 4.894 -14.352 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.003 4.074 -15.080 1.00 0.00 H new ATOM 272 N GLY A 20 8.459 0.229 -14.632 1.00 0.00 N ATOM 273 CA GLY A 20 8.637 -1.076 -15.321 1.00 0.00 C ATOM 274 C GLY A 20 8.426 -2.222 -14.341 1.00 0.00 C ATOM 275 O GLY A 20 7.585 -3.070 -14.545 1.00 0.00 O ATOM 0 H GLY A 20 9.320 0.758 -14.494 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.930 -1.159 -16.146 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.637 -1.135 -15.751 1.00 0.00 H new ATOM 279 N GLU A 21 9.183 -2.215 -13.294 1.00 0.00 N ATOM 280 CA GLU A 21 9.119 -3.245 -12.232 1.00 0.00 C ATOM 281 C GLU A 21 7.681 -3.313 -11.697 1.00 0.00 C ATOM 282 O GLU A 21 7.189 -4.363 -11.343 1.00 0.00 O ATOM 283 CB GLU A 21 10.129 -2.765 -11.231 1.00 0.00 C ATOM 284 CG GLU A 21 10.462 -3.733 -10.098 1.00 0.00 C ATOM 285 CD GLU A 21 11.751 -4.477 -10.400 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.660 -5.497 -11.069 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.728 -3.926 -9.922 1.00 0.00 O ATOM 0 H GLU A 21 9.885 -1.495 -13.121 1.00 0.00 H new ATOM 0 HA GLU A 21 9.350 -4.263 -12.545 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.051 -2.526 -11.761 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.764 -1.836 -10.793 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.562 -3.186 -9.161 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.646 -4.444 -9.967 1.00 0.00 H new ATOM 294 N CYS A 22 7.047 -2.181 -11.664 1.00 0.00 N ATOM 295 CA CYS A 22 5.651 -2.084 -11.167 1.00 0.00 C ATOM 296 C CYS A 22 4.728 -2.645 -12.233 1.00 0.00 C ATOM 297 O CYS A 22 3.835 -3.402 -11.910 1.00 0.00 O ATOM 298 CB CYS A 22 5.290 -0.607 -10.866 1.00 0.00 C ATOM 299 SG CYS A 22 5.596 0.003 -9.184 1.00 0.00 S ATOM 0 H CYS A 22 7.448 -1.294 -11.969 1.00 0.00 H new ATOM 0 HA CYS A 22 5.543 -2.652 -10.243 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.847 0.024 -11.559 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.232 -0.467 -11.087 1.00 0.00 H new ATOM 304 N LEU A 23 4.961 -2.258 -13.464 1.00 0.00 N ATOM 305 CA LEU A 23 4.145 -2.734 -14.598 1.00 0.00 C ATOM 306 C LEU A 23 4.315 -4.242 -14.696 1.00 0.00 C ATOM 307 O LEU A 23 3.410 -4.938 -15.114 1.00 0.00 O ATOM 308 CB LEU A 23 4.640 -2.094 -15.888 1.00 0.00 C ATOM 309 CG LEU A 23 3.980 -0.736 -16.214 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.679 -0.175 -17.430 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.520 -0.927 -16.556 1.00 0.00 C ATOM 0 H LEU A 23 5.707 -1.613 -13.725 1.00 0.00 H new ATOM 0 HA LEU A 23 3.098 -2.471 -14.446 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.719 -1.954 -15.820 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.459 -2.781 -16.714 1.00 0.00 H new ATOM 0 HG LEU A 23 4.060 -0.071 -15.354 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.239 0.787 -17.691 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.739 -0.042 -17.211 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.565 -0.865 -18.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.070 0.039 -16.783 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.432 -1.581 -17.424 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.004 -1.377 -15.708 1.00 0.00 H new ATOM 323 N LEU A 24 5.486 -4.697 -14.315 1.00 0.00 N ATOM 324 CA LEU A 24 5.812 -6.144 -14.346 1.00 0.00 C ATOM 325 C LEU A 24 4.860 -6.913 -13.431 1.00 0.00 C ATOM 326 O LEU A 24 4.508 -8.048 -13.676 1.00 0.00 O ATOM 327 CB LEU A 24 7.267 -6.292 -13.878 1.00 0.00 C ATOM 328 CG LEU A 24 8.128 -6.871 -15.011 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.581 -6.834 -14.601 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.740 -8.303 -15.303 1.00 0.00 C ATOM 0 H LEU A 24 6.243 -4.103 -13.976 1.00 0.00 H new ATOM 0 HA LEU A 24 5.698 -6.552 -15.350 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.659 -5.322 -13.571 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.312 -6.944 -13.006 1.00 0.00 H new ATOM 0 HG LEU A 24 7.969 -6.272 -15.907 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.196 -7.244 -15.402 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.878 -5.803 -14.407 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.719 -7.428 -13.697 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.363 -8.692 -16.109 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.884 -8.909 -14.408 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.693 -8.342 -15.603 1.00 0.00 H new ATOM 342 N ARG A 25 4.511 -6.252 -12.374 1.00 0.00 N ATOM 343 CA ARG A 25 3.577 -6.830 -11.370 1.00 0.00 C ATOM 344 C ARG A 25 2.129 -6.401 -11.654 1.00 0.00 C ATOM 345 O ARG A 25 1.226 -6.759 -10.919 1.00 0.00 O ATOM 346 CB ARG A 25 4.042 -6.363 -9.956 1.00 0.00 C ATOM 347 CG ARG A 25 5.037 -7.369 -9.258 1.00 0.00 C ATOM 348 CD ARG A 25 6.290 -6.631 -8.686 1.00 0.00 C ATOM 349 NE ARG A 25 7.238 -6.449 -9.821 1.00 0.00 N ATOM 350 CZ ARG A 25 8.377 -7.073 -9.949 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.476 -8.274 -9.453 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.340 -6.451 -10.560 1.00 0.00 N ATOM 0 H ARG A 25 4.839 -5.312 -12.154 1.00 0.00 H new ATOM 0 HA ARG A 25 3.596 -7.919 -11.423 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.524 -5.389 -10.044 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.167 -6.229 -9.320 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.522 -7.892 -8.452 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.355 -8.125 -9.976 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.010 -5.668 -8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.750 -7.213 -7.887 1.00 0.00 H new ATOM 0 HE ARG A 25 6.977 -5.787 -10.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.677 -8.699 -8.982 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.352 -8.789 -9.536 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.191 -5.508 -10.920 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.245 -6.905 -10.680 1.00 0.00 H new ATOM 366 N GLY A 26 1.959 -5.652 -12.718 1.00 0.00 N ATOM 367 CA GLY A 26 0.600 -5.177 -13.101 1.00 0.00 C ATOM 368 C GLY A 26 0.192 -3.971 -12.269 1.00 0.00 C ATOM 369 O GLY A 26 -0.960 -3.577 -12.269 1.00 0.00 O ATOM 0 H GLY A 26 2.710 -5.350 -13.338 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.587 -4.915 -14.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.123 -5.981 -12.962 1.00 0.00 H new ATOM 373 N TYR A 27 1.166 -3.415 -11.598 1.00 0.00 N ATOM 374 CA TYR A 27 0.907 -2.233 -10.741 1.00 0.00 C ATOM 375 C TYR A 27 0.920 -0.965 -11.587 1.00 0.00 C ATOM 376 O TYR A 27 1.329 -0.961 -12.734 1.00 0.00 O ATOM 377 CB TYR A 27 1.985 -2.125 -9.656 1.00 0.00 C ATOM 378 CG TYR A 27 2.017 -3.349 -8.726 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.865 -4.008 -8.341 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.227 -3.793 -8.233 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.930 -5.080 -7.482 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.287 -4.864 -7.373 1.00 0.00 C ATOM 383 CZ TYR A 27 2.141 -5.515 -6.991 1.00 0.00 C ATOM 384 OH TYR A 27 2.204 -6.585 -6.126 1.00 0.00 O ATOM 0 H TYR A 27 2.134 -3.735 -11.610 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.070 -2.349 -10.272 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.960 -2.008 -10.129 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.809 -1.228 -9.063 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.092 -3.679 -8.717 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.138 -3.293 -8.526 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.022 -5.586 -7.189 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.243 -5.195 -6.995 1.00 0.00 H new ATOM 0 HH TYR A 27 3.058 -7.051 -6.244 1.00 0.00 H new ATOM 394 N LYS A 28 0.470 0.090 -10.968 1.00 0.00 N ATOM 395 CA LYS A 28 0.418 1.381 -11.678 1.00 0.00 C ATOM 396 C LYS A 28 1.755 2.081 -11.512 1.00 0.00 C ATOM 397 O LYS A 28 2.541 1.725 -10.652 1.00 0.00 O ATOM 398 CB LYS A 28 -0.773 2.134 -11.073 1.00 0.00 C ATOM 399 CG LYS A 28 -2.015 1.186 -11.270 1.00 0.00 C ATOM 400 CD LYS A 28 -2.615 0.750 -9.908 1.00 0.00 C ATOM 401 CE LYS A 28 -3.434 1.939 -9.385 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.226 1.519 -8.206 1.00 0.00 N ATOM 0 H LYS A 28 0.138 0.107 -10.004 1.00 0.00 H new ATOM 0 HA LYS A 28 0.266 1.298 -12.754 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.606 2.348 -10.017 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.927 3.091 -11.572 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.777 1.699 -11.857 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.716 0.304 -11.836 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.245 -0.131 -10.027 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.826 0.485 -9.205 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.770 2.760 -9.115 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.097 2.309 -10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.240 1.607 -8.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.005 0.529 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.990 2.126 -7.395 1.00 0.00 H new ATOM 416 N GLY A 29 1.958 3.046 -12.374 1.00 0.00 N ATOM 417 CA GLY A 29 3.209 3.845 -12.370 1.00 0.00 C ATOM 418 C GLY A 29 3.761 4.001 -10.964 1.00 0.00 C ATOM 419 O GLY A 29 3.239 4.799 -10.220 1.00 0.00 O ATOM 0 H GLY A 29 1.289 3.315 -13.095 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.953 3.362 -13.003 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.016 4.829 -12.798 1.00 0.00 H new ATOM 423 N GLY A 30 4.777 3.234 -10.663 1.00 0.00 N ATOM 424 CA GLY A 30 5.404 3.294 -9.323 1.00 0.00 C ATOM 425 C GLY A 30 6.379 4.455 -9.236 1.00 0.00 C ATOM 426 O GLY A 30 6.441 5.304 -10.107 1.00 0.00 O ATOM 0 H GLY A 30 5.200 2.561 -11.303 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.633 3.403 -8.560 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.925 2.359 -9.118 1.00 0.00 H new ATOM 430 N HIS A 31 7.126 4.439 -8.162 1.00 0.00 N ATOM 431 CA HIS A 31 8.122 5.519 -7.919 1.00 0.00 C ATOM 432 C HIS A 31 9.128 5.071 -6.852 1.00 0.00 C ATOM 433 O HIS A 31 9.001 4.003 -6.285 1.00 0.00 O ATOM 434 CB HIS A 31 7.376 6.754 -7.382 1.00 0.00 C ATOM 435 CG HIS A 31 6.805 6.332 -5.982 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.825 5.480 -5.843 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.150 6.682 -4.665 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.527 5.263 -4.603 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.336 5.997 -3.897 1.00 0.00 N ATOM 0 H HIS A 31 7.087 3.719 -7.440 1.00 0.00 H new ATOM 0 HA HIS A 31 8.646 5.746 -8.848 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.048 7.607 -7.289 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.574 7.051 -8.058 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.347 5.035 -6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.922 7.369 -4.352 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.759 4.603 -4.228 1.00 0.00 H new ATOM 448 N CYS A 32 10.077 5.937 -6.597 1.00 0.00 N ATOM 449 CA CYS A 32 11.099 5.625 -5.574 1.00 0.00 C ATOM 450 C CYS A 32 10.681 6.342 -4.293 1.00 0.00 C ATOM 451 O CYS A 32 10.043 7.381 -4.329 1.00 0.00 O ATOM 452 CB CYS A 32 12.459 6.113 -6.050 1.00 0.00 C ATOM 453 SG CYS A 32 13.177 5.205 -7.439 1.00 0.00 S ATOM 0 H CYS A 32 10.181 6.842 -7.056 1.00 0.00 H new ATOM 0 HA CYS A 32 11.175 4.552 -5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.369 7.162 -6.333 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.154 6.067 -5.212 1.00 0.00 H new ATOM 458 N GLY A 33 11.051 5.736 -3.194 1.00 0.00 N ATOM 459 CA GLY A 33 10.718 6.311 -1.869 1.00 0.00 C ATOM 460 C GLY A 33 11.127 7.776 -1.787 1.00 0.00 C ATOM 461 O GLY A 33 12.143 8.163 -2.341 1.00 0.00 O ATOM 0 H GLY A 33 11.574 4.861 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.647 6.219 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.223 5.745 -1.086 1.00 0.00 H new ATOM 465 N SER A 34 10.323 8.530 -1.076 1.00 0.00 N ATOM 466 CA SER A 34 10.623 9.978 -0.938 1.00 0.00 C ATOM 467 C SER A 34 11.469 10.194 0.312 1.00 0.00 C ATOM 468 O SER A 34 12.617 10.574 0.193 1.00 0.00 O ATOM 469 CB SER A 34 9.270 10.756 -0.863 1.00 0.00 C ATOM 470 OG SER A 34 9.593 12.136 -0.994 1.00 0.00 O ATOM 0 H SER A 34 9.485 8.206 -0.594 1.00 0.00 H new ATOM 0 HA SER A 34 11.189 10.348 -1.793 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.594 10.438 -1.657 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.763 10.564 0.083 1.00 0.00 H new ATOM 0 HG SER A 34 8.772 12.669 -0.955 1.00 0.00 H new ATOM 476 N PHE A 35 10.905 9.926 1.463 1.00 0.00 N ATOM 477 CA PHE A 35 11.673 10.121 2.727 1.00 0.00 C ATOM 478 C PHE A 35 12.305 8.790 3.147 1.00 0.00 C ATOM 479 O PHE A 35 12.655 8.594 4.293 1.00 0.00 O ATOM 480 CB PHE A 35 10.677 10.665 3.793 1.00 0.00 C ATOM 481 CG PHE A 35 11.409 11.428 4.918 1.00 0.00 C ATOM 482 CD1 PHE A 35 11.968 10.776 6.004 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.516 12.807 4.847 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.618 11.485 6.994 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.166 13.516 5.837 1.00 0.00 C ATOM 486 CZ PHE A 35 12.719 12.857 6.912 1.00 0.00 C ATOM 0 H PHE A 35 9.952 9.583 1.580 1.00 0.00 H new ATOM 0 HA PHE A 35 12.488 10.835 2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.956 11.327 3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.114 9.836 4.222 1.00 0.00 H new ATOM 0 HD1 PHE A 35 11.895 9.701 6.077 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.086 13.333 4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 35 13.049 10.963 7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.241 14.591 5.768 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.229 13.412 7.686 1.00 0.00 H new ATOM 496 N ALA A 36 12.440 7.911 2.187 1.00 0.00 N ATOM 497 CA ALA A 36 13.033 6.586 2.439 1.00 0.00 C ATOM 498 C ALA A 36 13.384 5.938 1.099 1.00 0.00 C ATOM 499 O ALA A 36 12.967 4.829 0.826 1.00 0.00 O ATOM 500 CB ALA A 36 12.034 5.739 3.193 1.00 0.00 C ATOM 0 H ALA A 36 12.154 8.071 1.221 1.00 0.00 H new ATOM 0 HA ALA A 36 13.940 6.678 3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.463 4.755 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 36 11.791 6.220 4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.127 5.630 2.598 1.00 0.00 H new ATOM 506 N ASN A 37 14.134 6.671 0.320 1.00 0.00 N ATOM 507 CA ASN A 37 14.561 6.195 -1.007 1.00 0.00 C ATOM 508 C ASN A 37 15.385 4.909 -0.813 1.00 0.00 C ATOM 509 O ASN A 37 15.238 4.208 0.164 1.00 0.00 O ATOM 510 CB ASN A 37 15.339 7.387 -1.640 1.00 0.00 C ATOM 511 CG ASN A 37 15.492 7.196 -3.135 1.00 0.00 C ATOM 512 OD1 ASN A 37 16.505 6.736 -3.605 1.00 0.00 O ATOM 513 ND2 ASN A 37 14.509 7.531 -3.910 1.00 0.00 N ATOM 0 H ASN A 37 14.472 7.602 0.564 1.00 0.00 H new ATOM 0 HA ASN A 37 13.751 5.920 -1.682 1.00 0.00 H new ATOM 0 HB2 ASN A 37 14.811 8.319 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.322 7.472 -1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.590 7.406 -4.919 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.654 7.919 -3.511 1.00 0.00 H new ATOM 520 N VAL A 38 16.226 4.643 -1.757 1.00 0.00 N ATOM 521 CA VAL A 38 17.110 3.440 -1.766 1.00 0.00 C ATOM 522 C VAL A 38 16.255 2.224 -2.143 1.00 0.00 C ATOM 523 O VAL A 38 16.758 1.120 -2.242 1.00 0.00 O ATOM 524 CB VAL A 38 17.836 3.138 -0.360 1.00 0.00 C ATOM 525 CG1 VAL A 38 18.378 4.380 0.307 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.192 2.162 0.604 1.00 0.00 C ATOM 0 H VAL A 38 16.349 5.242 -2.574 1.00 0.00 H new ATOM 0 HA VAL A 38 17.904 3.638 -2.485 1.00 0.00 H new ATOM 0 HB VAL A 38 18.682 2.539 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.855 4.109 1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.110 4.854 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.561 5.075 0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.808 2.074 1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.201 2.523 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.102 1.186 0.128 1.00 0.00 H new ATOM 536 N ASN A 39 14.982 2.458 -2.332 1.00 0.00 N ATOM 537 CA ASN A 39 14.037 1.382 -2.714 1.00 0.00 C ATOM 538 C ASN A 39 12.887 1.964 -3.530 1.00 0.00 C ATOM 539 O ASN A 39 12.557 3.135 -3.394 1.00 0.00 O ATOM 540 CB ASN A 39 13.433 0.698 -1.463 1.00 0.00 C ATOM 541 CG ASN A 39 14.313 -0.448 -0.962 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.508 -1.438 -1.633 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.870 -0.375 0.209 1.00 0.00 N ATOM 0 H ASN A 39 14.553 3.378 -2.233 1.00 0.00 H new ATOM 0 HA ASN A 39 14.594 0.649 -3.298 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.310 1.435 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.440 0.317 -1.701 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.456 -1.140 0.544 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.722 0.447 0.794 1.00 0.00 H new ATOM 550 N CYS A 40 12.298 1.120 -4.339 1.00 0.00 N ATOM 551 CA CYS A 40 11.169 1.583 -5.171 1.00 0.00 C ATOM 552 C CYS A 40 9.920 0.889 -4.634 1.00 0.00 C ATOM 553 O CYS A 40 9.989 -0.198 -4.078 1.00 0.00 O ATOM 554 CB CYS A 40 11.441 1.228 -6.659 1.00 0.00 C ATOM 555 SG CYS A 40 11.431 2.676 -7.752 1.00 0.00 S ATOM 0 H CYS A 40 12.554 0.139 -4.453 1.00 0.00 H new ATOM 0 HA CYS A 40 11.037 2.664 -5.125 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.407 0.729 -6.736 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.688 0.518 -7.000 1.00 0.00 H new ATOM 560 N TRP A 41 8.816 1.560 -4.829 1.00 0.00 N ATOM 561 CA TRP A 41 7.516 1.035 -4.366 1.00 0.00 C ATOM 562 C TRP A 41 6.442 1.427 -5.375 1.00 0.00 C ATOM 563 O TRP A 41 6.621 2.379 -6.128 1.00 0.00 O ATOM 564 CB TRP A 41 7.167 1.639 -3.006 1.00 0.00 C ATOM 565 CG TRP A 41 8.296 1.478 -1.963 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.431 2.227 -1.871 1.00 0.00 C ATOM 567 CD2 TRP A 41 8.297 0.584 -0.961 1.00 0.00 C ATOM 568 NE1 TRP A 41 10.036 1.725 -0.806 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.432 0.724 -0.176 1.00 0.00 C ATOM 570 CE3 TRP A 41 7.347 -0.376 -0.660 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.599 -0.118 0.934 1.00 0.00 C ATOM 572 CZ3 TRP A 41 7.498 -1.209 0.430 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.631 -1.084 1.240 1.00 0.00 C ATOM 0 H TRP A 41 8.768 2.464 -5.298 1.00 0.00 H new ATOM 0 HA TRP A 41 7.572 -0.050 -4.274 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.945 2.699 -3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.261 1.167 -2.627 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.757 3.033 -2.511 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.931 2.092 -0.482 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.474 -0.475 -1.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.477 -0.021 1.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.747 -1.952 0.656 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.759 -1.729 2.097 1.00 0.00 H new ATOM 584 N CYS A 42 5.353 0.693 -5.350 1.00 0.00 N ATOM 585 CA CYS A 42 4.275 1.045 -6.305 1.00 0.00 C ATOM 586 C CYS A 42 3.300 1.977 -5.611 1.00 0.00 C ATOM 587 O CYS A 42 3.528 2.393 -4.489 1.00 0.00 O ATOM 588 CB CYS A 42 3.562 -0.213 -6.822 1.00 0.00 C ATOM 589 SG CYS A 42 4.619 -1.212 -7.893 1.00 0.00 S ATOM 0 H CYS A 42 5.175 -0.100 -4.734 1.00 0.00 H new ATOM 0 HA CYS A 42 4.706 1.546 -7.172 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.234 -0.816 -5.975 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.667 0.080 -7.370 1.00 0.00 H new ATOM 594 N GLU A 43 2.247 2.306 -6.306 1.00 0.00 N ATOM 595 CA GLU A 43 1.222 3.219 -5.752 1.00 0.00 C ATOM 596 C GLU A 43 -0.171 2.812 -6.224 1.00 0.00 C ATOM 597 O GLU A 43 -0.772 3.411 -7.093 1.00 0.00 O ATOM 598 CB GLU A 43 1.639 4.669 -6.179 1.00 0.00 C ATOM 599 CG GLU A 43 1.974 4.773 -7.687 1.00 0.00 C ATOM 600 CD GLU A 43 2.868 6.005 -7.946 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.035 5.883 -7.599 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.381 6.998 -8.457 1.00 0.00 O ATOM 0 H GLU A 43 2.055 1.972 -7.250 1.00 0.00 H new ATOM 0 HA GLU A 43 1.170 3.172 -4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.830 5.360 -5.942 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.506 4.980 -5.596 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.483 3.868 -8.018 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.055 4.852 -8.267 1.00 0.00 H new ATOM 609 N THR A 44 -0.625 1.771 -5.598 1.00 0.00 N ATOM 610 CA THR A 44 -1.947 1.181 -5.873 1.00 0.00 C ATOM 611 C THR A 44 -3.046 1.929 -5.073 1.00 0.00 C ATOM 612 O THR A 44 -3.983 2.388 -5.695 1.00 0.00 O ATOM 613 CB THR A 44 -1.779 -0.296 -5.465 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.332 -0.188 -4.117 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.570 -0.950 -6.096 1.00 0.00 C ATOM 616 OXT THR A 44 -2.906 1.994 -3.863 1.00 0.00 O ATOM 0 H THR A 44 -0.102 1.284 -4.870 1.00 0.00 H new ATOM 0 HA THR A 44 -2.267 1.262 -6.912 1.00 0.00 H new ATOM 0 HB THR A 44 -2.691 -0.842 -5.705 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.793 0.557 -3.678 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.506 -1.988 -5.770 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.663 -0.915 -7.182 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.332 -0.418 -5.792 1.00 0.00 H new TER 624 THR A 44