USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 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 34 SER OG : rot 180:sc= 0.0668 USER MOD Set 1.2: A 37 ASN : amide:sc= -0.419 K(o=-0.35,f=-2.7!) USER MOD Set 2.1: A 14 TYR OH : rot 104:sc= 1.15 USER MOD Set 2.2: A 16 SER OG : rot 54:sc= 1.26 USER MOD Single : A 1 ASP N :NH3+ -119:sc= 0.191 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 153:sc= 1.2 USER MOD Single : A 13 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.64) USER MOD Single : A 15 THR OG1 : rot 114:sc= 1.21 USER MOD Single : A 19 ASN : amide:sc= 0.423 X(o=0.42,f=-0.07) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= 1.3 (180deg=0.149) USER MOD Single : A 31 HIS : no HE2:sc= -4.13! C(o=-4.1!,f=-7.5!) USER MOD Single : A 39 ASN : amide:sc= 0.961 K(o=0.96,f=-0.16) USER MOD Single : A 44 THR OG1 : rot 51:sc= -0.587 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.667 0.304 0.149 1.00 0.00 N ATOM 2 CA ASP A 1 1.816 0.382 -0.786 1.00 0.00 C ATOM 3 C ASP A 1 2.222 -1.046 -1.119 1.00 0.00 C ATOM 4 O ASP A 1 1.668 -1.997 -0.588 1.00 0.00 O ATOM 5 CB ASP A 1 3.021 1.123 -0.156 1.00 0.00 C ATOM 6 CG ASP A 1 3.678 0.195 0.863 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.481 -0.600 0.400 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.307 0.354 2.008 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.162 0.761 -0.281 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.448 -0.693 0.348 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.908 0.789 1.037 1.00 0.00 H new ATOM 0 HA ASP A 1 1.522 0.939 -1.675 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.737 1.407 -0.927 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.691 2.043 0.326 1.00 0.00 H new ATOM 15 N LYS A 2 3.185 -1.113 -1.999 1.00 0.00 N ATOM 16 CA LYS A 2 3.698 -2.424 -2.452 1.00 0.00 C ATOM 17 C LYS A 2 5.145 -2.256 -2.918 1.00 0.00 C ATOM 18 O LYS A 2 5.385 -1.866 -4.047 1.00 0.00 O ATOM 19 CB LYS A 2 2.749 -2.874 -3.579 1.00 0.00 C ATOM 20 CG LYS A 2 2.666 -4.391 -3.798 1.00 0.00 C ATOM 21 CD LYS A 2 1.916 -5.069 -2.623 1.00 0.00 C ATOM 22 CE LYS A 2 1.877 -6.589 -2.884 1.00 0.00 C ATOM 23 NZ LYS A 2 1.071 -7.284 -1.825 1.00 0.00 N ATOM 0 H LYS A 2 3.638 -0.304 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 2 3.716 -3.181 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.749 -2.499 -3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.069 -2.406 -4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.151 -4.601 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.670 -4.807 -3.885 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.420 -4.859 -1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.904 -4.672 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.445 -6.784 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.891 -6.988 -2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.055 -8.306 -2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.500 -7.112 -0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.099 -6.915 -1.831 1.00 0.00 H new ATOM 37 N LEU A 3 6.061 -2.533 -2.029 1.00 0.00 N ATOM 38 CA LEU A 3 7.501 -2.407 -2.385 1.00 0.00 C ATOM 39 C LEU A 3 7.797 -3.272 -3.620 1.00 0.00 C ATOM 40 O LEU A 3 7.018 -4.138 -3.986 1.00 0.00 O ATOM 41 CB LEU A 3 8.365 -2.858 -1.144 1.00 0.00 C ATOM 42 CG LEU A 3 9.903 -2.560 -1.346 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.525 -2.215 -0.014 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.651 -3.778 -1.834 1.00 0.00 C ATOM 0 H LEU A 3 5.874 -2.840 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 3 7.752 -1.375 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.011 -2.343 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.223 -3.925 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 3 9.973 -1.750 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.587 -2.009 -0.151 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.034 -1.334 0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.404 -3.053 0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.705 -3.531 -1.960 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.551 -4.582 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.237 -4.101 -2.789 1.00 0.00 H new ATOM 56 N ILE A 4 8.911 -2.978 -4.229 1.00 0.00 N ATOM 57 CA ILE A 4 9.332 -3.755 -5.428 1.00 0.00 C ATOM 58 C ILE A 4 10.817 -4.108 -5.292 1.00 0.00 C ATOM 59 O ILE A 4 11.213 -5.220 -5.600 1.00 0.00 O ATOM 60 CB ILE A 4 9.049 -2.935 -6.768 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.936 -1.676 -6.946 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.590 -2.540 -6.761 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.678 -1.058 -8.301 1.00 0.00 C ATOM 0 H ILE A 4 9.549 -2.233 -3.948 1.00 0.00 H new ATOM 0 HA ILE A 4 8.750 -4.675 -5.490 1.00 0.00 H new ATOM 0 HB ILE A 4 9.298 -3.581 -7.610 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.720 -0.953 -6.159 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.988 -1.945 -6.853 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.361 -1.976 -7.665 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.971 -3.436 -6.726 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.384 -1.922 -5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.303 -0.173 -8.422 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.916 -1.780 -9.082 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.628 -0.774 -8.377 1.00 0.00 H new ATOM 75 N GLY A 5 11.591 -3.161 -4.818 1.00 0.00 N ATOM 76 CA GLY A 5 13.051 -3.412 -4.655 1.00 0.00 C ATOM 77 C GLY A 5 13.777 -2.121 -4.316 1.00 0.00 C ATOM 78 O GLY A 5 13.221 -1.252 -3.659 1.00 0.00 O ATOM 0 H GLY A 5 11.274 -2.232 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.214 -4.146 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.458 -3.835 -5.573 1.00 0.00 H new ATOM 82 N SER A 6 15.002 -2.027 -4.769 1.00 0.00 N ATOM 83 CA SER A 6 15.784 -0.822 -4.490 1.00 0.00 C ATOM 84 C SER A 6 15.515 0.249 -5.555 1.00 0.00 C ATOM 85 O SER A 6 14.706 0.053 -6.436 1.00 0.00 O ATOM 86 CB SER A 6 17.223 -1.282 -4.437 1.00 0.00 C ATOM 87 OG SER A 6 17.246 -2.486 -3.674 1.00 0.00 O ATOM 0 H SER A 6 15.480 -2.741 -5.318 1.00 0.00 H new ATOM 0 HA SER A 6 15.515 -0.345 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.610 -1.454 -5.441 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.855 -0.522 -3.978 1.00 0.00 H new ATOM 0 HG SER A 6 18.006 -3.037 -3.955 1.00 0.00 H new ATOM 93 N CYS A 7 16.183 1.367 -5.427 1.00 0.00 N ATOM 94 CA CYS A 7 16.002 2.477 -6.407 1.00 0.00 C ATOM 95 C CYS A 7 17.301 3.284 -6.458 1.00 0.00 C ATOM 96 O CYS A 7 17.304 4.495 -6.335 1.00 0.00 O ATOM 97 CB CYS A 7 14.785 3.359 -5.955 1.00 0.00 C ATOM 98 SG CYS A 7 13.631 3.850 -7.260 1.00 0.00 S ATOM 0 H CYS A 7 16.850 1.558 -4.680 1.00 0.00 H new ATOM 0 HA CYS A 7 15.788 2.098 -7.407 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.229 2.813 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.172 4.261 -5.482 1.00 0.00 H new ATOM 103 N VAL A 8 18.381 2.555 -6.619 1.00 0.00 N ATOM 104 CA VAL A 8 19.741 3.160 -6.699 1.00 0.00 C ATOM 105 C VAL A 8 20.640 2.313 -7.598 1.00 0.00 C ATOM 106 O VAL A 8 20.805 1.131 -7.352 1.00 0.00 O ATOM 107 CB VAL A 8 20.385 3.245 -5.273 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.897 3.296 -5.314 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.921 4.521 -4.614 1.00 0.00 C ATOM 0 H VAL A 8 18.371 1.538 -6.700 1.00 0.00 H new ATOM 0 HA VAL A 8 19.645 4.163 -7.114 1.00 0.00 H new ATOM 0 HB VAL A 8 20.081 2.350 -4.730 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.287 3.354 -4.298 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.278 2.397 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.216 4.174 -5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.360 4.597 -3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.233 5.375 -5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.834 4.514 -4.531 1.00 0.00 H new ATOM 119 N TRP A 9 21.208 2.951 -8.584 1.00 0.00 N ATOM 120 CA TRP A 9 22.109 2.255 -9.539 1.00 0.00 C ATOM 121 C TRP A 9 23.436 2.046 -8.792 1.00 0.00 C ATOM 122 O TRP A 9 24.211 2.967 -8.627 1.00 0.00 O ATOM 123 CB TRP A 9 22.326 3.157 -10.813 1.00 0.00 C ATOM 124 CG TRP A 9 22.363 2.344 -12.132 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.601 2.653 -13.226 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.107 1.241 -12.417 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.922 1.724 -14.101 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.816 0.829 -13.718 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.044 0.512 -11.681 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.439 -0.284 -14.275 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.671 -0.602 -12.232 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.369 -1.001 -13.527 1.00 0.00 C ATOM 0 H TRP A 9 21.081 3.946 -8.770 1.00 0.00 H new ATOM 0 HA TRP A 9 21.694 1.305 -9.875 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.525 3.895 -10.870 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.260 3.708 -10.706 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.901 3.467 -13.343 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.501 1.696 -15.030 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.285 0.816 -10.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.202 -0.590 -15.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.393 -1.157 -11.651 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.855 -1.866 -13.954 1.00 0.00 H new ATOM 143 N GLY A 10 23.640 0.827 -8.364 1.00 0.00 N ATOM 144 CA GLY A 10 24.885 0.477 -7.622 1.00 0.00 C ATOM 145 C GLY A 10 24.574 -0.426 -6.439 1.00 0.00 C ATOM 146 O GLY A 10 25.458 -1.089 -5.928 1.00 0.00 O ATOM 0 H GLY A 10 22.990 0.053 -8.499 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.585 -0.022 -8.292 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.373 1.387 -7.272 1.00 0.00 H new ATOM 150 N ALA A 11 23.326 -0.428 -6.042 1.00 0.00 N ATOM 151 CA ALA A 11 22.902 -1.270 -4.895 1.00 0.00 C ATOM 152 C ALA A 11 22.358 -2.597 -5.432 1.00 0.00 C ATOM 153 O ALA A 11 22.168 -2.767 -6.624 1.00 0.00 O ATOM 154 CB ALA A 11 21.830 -0.531 -4.132 1.00 0.00 C ATOM 0 H ALA A 11 22.582 0.123 -6.470 1.00 0.00 H new ATOM 0 HA ALA A 11 23.741 -1.475 -4.230 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.505 -1.134 -3.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.228 0.417 -3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.981 -0.341 -4.789 1.00 0.00 H new ATOM 160 N VAL A 12 22.110 -3.490 -4.508 1.00 0.00 N ATOM 161 CA VAL A 12 21.585 -4.830 -4.881 1.00 0.00 C ATOM 162 C VAL A 12 20.078 -4.709 -5.074 1.00 0.00 C ATOM 163 O VAL A 12 19.469 -3.707 -4.739 1.00 0.00 O ATOM 164 CB VAL A 12 21.917 -5.861 -3.743 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.835 -7.294 -4.218 1.00 0.00 C ATOM 166 CG2 VAL A 12 23.286 -5.619 -3.150 1.00 0.00 C ATOM 0 H VAL A 12 22.250 -3.344 -3.508 1.00 0.00 H new ATOM 0 HA VAL A 12 22.046 -5.183 -5.803 1.00 0.00 H new ATOM 0 HB VAL A 12 21.158 -5.705 -2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 12 22.073 -7.965 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.826 -7.502 -4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 12 22.546 -7.450 -5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 12 23.478 -6.352 -2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 12 24.042 -5.714 -3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 12 23.327 -4.616 -2.726 1.00 0.00 H new ATOM 176 N ASN A 13 19.514 -5.758 -5.610 1.00 0.00 N ATOM 177 CA ASN A 13 18.043 -5.816 -5.888 1.00 0.00 C ATOM 178 C ASN A 13 17.619 -4.479 -6.519 1.00 0.00 C ATOM 179 O ASN A 13 16.493 -4.038 -6.367 1.00 0.00 O ATOM 180 CB ASN A 13 17.222 -6.024 -4.583 1.00 0.00 C ATOM 181 CG ASN A 13 18.100 -6.466 -3.418 1.00 0.00 C ATOM 182 OD1 ASN A 13 18.616 -7.561 -3.372 1.00 0.00 O ATOM 183 ND2 ASN A 13 18.292 -5.617 -2.455 1.00 0.00 N ATOM 0 H ASN A 13 20.023 -6.601 -5.875 1.00 0.00 H new ATOM 0 HA ASN A 13 17.849 -6.656 -6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.715 -5.095 -4.322 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.448 -6.772 -4.757 1.00 0.00 H new ATOM 0 HD21 ASN A 13 18.877 -5.872 -1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 13 17.858 -4.695 -2.494 1.00 0.00 H new ATOM 190 N TYR A 14 18.563 -3.883 -7.204 1.00 0.00 N ATOM 191 CA TYR A 14 18.318 -2.587 -7.875 1.00 0.00 C ATOM 192 C TYR A 14 17.152 -2.720 -8.852 1.00 0.00 C ATOM 193 O TYR A 14 16.955 -3.775 -9.424 1.00 0.00 O ATOM 194 CB TYR A 14 19.635 -2.198 -8.573 1.00 0.00 C ATOM 195 CG TYR A 14 19.471 -0.978 -9.483 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.801 0.154 -9.066 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.011 -1.008 -10.751 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.673 1.236 -9.905 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.884 0.072 -11.586 1.00 0.00 C ATOM 200 CZ TYR A 14 19.216 1.195 -11.166 1.00 0.00 C ATOM 201 OH TYR A 14 19.090 2.272 -12.011 1.00 0.00 O ATOM 0 H TYR A 14 19.506 -4.253 -7.324 1.00 0.00 H new ATOM 0 HA TYR A 14 18.035 -1.805 -7.171 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.394 -1.988 -7.820 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.995 -3.042 -9.162 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.374 0.190 -8.074 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.538 -1.888 -11.089 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.146 2.118 -9.572 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.311 0.039 -12.577 1.00 0.00 H new ATOM 0 HH TYR A 14 19.942 2.754 -12.055 1.00 0.00 H new ATOM 211 N THR A 15 16.420 -1.645 -9.002 1.00 0.00 N ATOM 212 CA THR A 15 15.269 -1.662 -9.926 1.00 0.00 C ATOM 213 C THR A 15 15.695 -1.088 -11.276 1.00 0.00 C ATOM 214 O THR A 15 15.791 -1.834 -12.227 1.00 0.00 O ATOM 215 CB THR A 15 14.151 -0.858 -9.239 1.00 0.00 C ATOM 216 OG1 THR A 15 13.667 -1.664 -8.173 1.00 0.00 O ATOM 217 CG2 THR A 15 12.927 -0.644 -10.090 1.00 0.00 C ATOM 0 H THR A 15 16.578 -0.760 -8.520 1.00 0.00 H new ATOM 0 HA THR A 15 14.902 -2.667 -10.134 1.00 0.00 H new ATOM 0 HB THR A 15 14.585 0.106 -8.973 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.874 -1.233 -7.317 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.190 -0.069 -9.529 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.202 -0.099 -10.993 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.502 -1.609 -10.365 1.00 0.00 H new ATOM 225 N SER A 16 15.933 0.197 -11.341 1.00 0.00 N ATOM 226 CA SER A 16 16.357 0.872 -12.607 1.00 0.00 C ATOM 227 C SER A 16 15.106 1.298 -13.365 1.00 0.00 C ATOM 228 O SER A 16 15.099 2.333 -14.006 1.00 0.00 O ATOM 229 CB SER A 16 17.208 -0.069 -13.545 1.00 0.00 C ATOM 230 OG SER A 16 18.139 0.809 -14.176 1.00 0.00 O ATOM 0 H SER A 16 15.848 0.827 -10.543 1.00 0.00 H new ATOM 0 HA SER A 16 16.983 1.722 -12.335 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.718 -0.845 -12.973 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.579 -0.574 -14.278 1.00 0.00 H new ATOM 0 HG SER A 16 18.630 1.312 -13.493 1.00 0.00 H new ATOM 236 N ASP A 17 14.090 0.481 -13.293 1.00 0.00 N ATOM 237 CA ASP A 17 12.815 0.789 -13.978 1.00 0.00 C ATOM 238 C ASP A 17 11.643 0.429 -13.059 1.00 0.00 C ATOM 239 O ASP A 17 11.091 -0.647 -13.090 1.00 0.00 O ATOM 240 CB ASP A 17 12.842 0.000 -15.324 1.00 0.00 C ATOM 241 CG ASP A 17 12.929 -1.517 -15.124 1.00 0.00 C ATOM 242 OD1 ASP A 17 14.057 -1.929 -14.912 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.888 -2.150 -15.196 1.00 0.00 O ATOM 0 H ASP A 17 14.096 -0.400 -12.778 1.00 0.00 H new ATOM 0 HA ASP A 17 12.688 1.848 -14.201 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.944 0.235 -15.895 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.694 0.333 -15.917 1.00 0.00 H new ATOM 248 N CYS A 18 11.288 1.376 -12.227 1.00 0.00 N ATOM 249 CA CYS A 18 10.160 1.137 -11.282 1.00 0.00 C ATOM 250 C CYS A 18 8.870 1.007 -12.100 1.00 0.00 C ATOM 251 O CYS A 18 8.344 -0.083 -12.226 1.00 0.00 O ATOM 252 CB CYS A 18 10.148 2.325 -10.297 1.00 0.00 C ATOM 253 SG CYS A 18 9.515 2.107 -8.614 1.00 0.00 S ATOM 0 H CYS A 18 11.727 2.295 -12.163 1.00 0.00 H new ATOM 0 HA CYS A 18 10.261 0.217 -10.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.173 2.685 -10.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.567 3.123 -10.760 1.00 0.00 H new ATOM 258 N ASN A 19 8.392 2.107 -12.642 1.00 0.00 N ATOM 259 CA ASN A 19 7.142 2.059 -13.456 1.00 0.00 C ATOM 260 C ASN A 19 7.165 0.828 -14.354 1.00 0.00 C ATOM 261 O ASN A 19 6.128 0.271 -14.644 1.00 0.00 O ATOM 262 CB ASN A 19 7.004 3.286 -14.339 1.00 0.00 C ATOM 263 CG ASN A 19 5.520 3.490 -14.724 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.135 4.578 -15.081 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.630 2.542 -14.690 1.00 0.00 N ATOM 0 H ASN A 19 8.816 3.030 -12.553 1.00 0.00 H new ATOM 0 HA ASN A 19 6.300 2.023 -12.765 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.378 4.166 -13.815 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.610 3.169 -15.238 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.665 2.738 -14.957 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.897 1.602 -14.397 1.00 0.00 H new ATOM 272 N GLY A 20 8.353 0.464 -14.764 1.00 0.00 N ATOM 273 CA GLY A 20 8.538 -0.727 -15.642 1.00 0.00 C ATOM 274 C GLY A 20 8.218 -1.998 -14.855 1.00 0.00 C ATOM 275 O GLY A 20 7.335 -2.751 -15.228 1.00 0.00 O ATOM 0 H GLY A 20 9.216 0.951 -14.522 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.888 -0.653 -16.514 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.563 -0.764 -16.011 1.00 0.00 H new ATOM 279 N GLU A 21 8.941 -2.208 -13.786 1.00 0.00 N ATOM 280 CA GLU A 21 8.731 -3.405 -12.925 1.00 0.00 C ATOM 281 C GLU A 21 7.284 -3.469 -12.463 1.00 0.00 C ATOM 282 O GLU A 21 6.707 -4.528 -12.347 1.00 0.00 O ATOM 283 CB GLU A 21 9.635 -3.326 -11.704 1.00 0.00 C ATOM 284 CG GLU A 21 9.606 -4.682 -10.908 1.00 0.00 C ATOM 285 CD GLU A 21 10.176 -5.870 -11.708 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.390 -5.884 -11.842 1.00 0.00 O ATOM 287 OE2 GLU A 21 9.361 -6.683 -12.130 1.00 0.00 O ATOM 0 H GLU A 21 9.684 -1.585 -13.469 1.00 0.00 H new ATOM 0 HA GLU A 21 8.968 -4.297 -13.504 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.656 -3.101 -12.014 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.311 -2.511 -11.057 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.176 -4.567 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.578 -4.905 -10.621 1.00 0.00 H new ATOM 294 N CYS A 22 6.722 -2.326 -12.219 1.00 0.00 N ATOM 295 CA CYS A 22 5.318 -2.262 -11.760 1.00 0.00 C ATOM 296 C CYS A 22 4.410 -2.557 -12.949 1.00 0.00 C ATOM 297 O CYS A 22 3.449 -3.292 -12.795 1.00 0.00 O ATOM 298 CB CYS A 22 5.122 -0.867 -11.111 1.00 0.00 C ATOM 299 SG CYS A 22 5.492 -0.822 -9.333 1.00 0.00 S ATOM 0 H CYS A 22 7.183 -1.422 -12.320 1.00 0.00 H new ATOM 0 HA CYS A 22 5.062 -3.006 -11.006 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.760 -0.146 -11.623 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.092 -0.547 -11.266 1.00 0.00 H new ATOM 304 N LEU A 23 4.723 -1.993 -14.090 1.00 0.00 N ATOM 305 CA LEU A 23 3.912 -2.233 -15.307 1.00 0.00 C ATOM 306 C LEU A 23 3.991 -3.728 -15.613 1.00 0.00 C ATOM 307 O LEU A 23 3.064 -4.294 -16.159 1.00 0.00 O ATOM 308 CB LEU A 23 4.493 -1.431 -16.486 1.00 0.00 C ATOM 309 CG LEU A 23 3.681 -0.138 -16.759 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.398 0.692 -17.798 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.316 -0.495 -17.299 1.00 0.00 C ATOM 0 H LEU A 23 5.519 -1.369 -14.224 1.00 0.00 H new ATOM 0 HA LEU A 23 2.879 -1.920 -15.154 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.530 -1.171 -16.273 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.498 -2.053 -17.381 1.00 0.00 H new ATOM 0 HG LEU A 23 3.580 0.420 -15.828 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.830 1.602 -17.992 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.390 0.955 -17.432 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.492 0.119 -18.720 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.750 0.417 -17.489 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.427 -1.053 -18.228 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.785 -1.107 -16.570 1.00 0.00 H new ATOM 323 N LEU A 24 5.110 -4.314 -15.253 1.00 0.00 N ATOM 324 CA LEU A 24 5.334 -5.769 -15.477 1.00 0.00 C ATOM 325 C LEU A 24 4.293 -6.571 -14.690 1.00 0.00 C ATOM 326 O LEU A 24 3.835 -7.617 -15.104 1.00 0.00 O ATOM 327 CB LEU A 24 6.766 -6.069 -15.008 1.00 0.00 C ATOM 328 CG LEU A 24 7.660 -6.493 -16.187 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.093 -6.576 -15.719 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.238 -7.843 -16.719 1.00 0.00 C ATOM 0 H LEU A 24 5.889 -3.831 -14.805 1.00 0.00 H new ATOM 0 HA LEU A 24 5.224 -6.048 -16.525 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.187 -5.185 -14.528 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.748 -6.860 -14.259 1.00 0.00 H new ATOM 0 HG LEU A 24 7.562 -5.754 -16.982 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.731 -6.876 -16.551 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.412 -5.601 -15.350 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.172 -7.311 -14.918 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.883 -8.124 -17.552 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.322 -8.588 -15.928 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.204 -7.792 -17.062 1.00 0.00 H new ATOM 342 N ARG A 25 3.988 -6.053 -13.540 1.00 0.00 N ATOM 343 CA ARG A 25 2.976 -6.703 -12.663 1.00 0.00 C ATOM 344 C ARG A 25 1.589 -6.064 -12.823 1.00 0.00 C ATOM 345 O ARG A 25 0.703 -6.272 -12.013 1.00 0.00 O ATOM 346 CB ARG A 25 3.536 -6.618 -11.216 1.00 0.00 C ATOM 347 CG ARG A 25 4.827 -7.497 -11.180 1.00 0.00 C ATOM 348 CD ARG A 25 6.025 -6.625 -10.736 1.00 0.00 C ATOM 349 NE ARG A 25 6.518 -6.951 -9.365 1.00 0.00 N ATOM 350 CZ ARG A 25 6.256 -8.076 -8.762 1.00 0.00 C ATOM 351 NH1 ARG A 25 6.629 -9.158 -9.378 1.00 0.00 N ATOM 352 NH2 ARG A 25 5.650 -8.063 -7.613 1.00 0.00 N ATOM 0 H ARG A 25 4.399 -5.199 -13.163 1.00 0.00 H new ATOM 0 HA ARG A 25 2.819 -7.746 -12.936 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.763 -5.586 -10.949 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.802 -6.979 -10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.694 -8.331 -10.491 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.018 -7.924 -12.165 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.841 -6.752 -11.447 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.733 -5.575 -10.769 1.00 0.00 H new ATOM 0 HE ARG A 25 7.087 -6.260 -8.877 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.098 -9.095 -10.281 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.453 -10.071 -8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.382 -7.175 -7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.442 -8.940 -7.136 1.00 0.00 H new ATOM 366 N GLY A 26 1.447 -5.320 -13.895 1.00 0.00 N ATOM 367 CA GLY A 26 0.159 -4.635 -14.198 1.00 0.00 C ATOM 368 C GLY A 26 -0.280 -3.748 -13.044 1.00 0.00 C ATOM 369 O GLY A 26 -1.461 -3.519 -12.846 1.00 0.00 O ATOM 0 H GLY A 26 2.184 -5.159 -14.581 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.268 -4.034 -15.101 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.612 -5.378 -14.402 1.00 0.00 H new ATOM 373 N TYR A 27 0.701 -3.268 -12.324 1.00 0.00 N ATOM 374 CA TYR A 27 0.426 -2.387 -11.165 1.00 0.00 C ATOM 375 C TYR A 27 0.053 -0.990 -11.669 1.00 0.00 C ATOM 376 O TYR A 27 0.353 -0.606 -12.785 1.00 0.00 O ATOM 377 CB TYR A 27 1.694 -2.315 -10.273 1.00 0.00 C ATOM 378 CG TYR A 27 1.916 -3.507 -9.296 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.881 -4.231 -8.730 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.211 -3.853 -8.938 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.142 -5.258 -7.840 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.467 -4.875 -8.054 1.00 0.00 C ATOM 383 CZ TYR A 27 2.436 -5.587 -7.494 1.00 0.00 C ATOM 384 OH TYR A 27 2.713 -6.607 -6.605 1.00 0.00 O ATOM 0 H TYR A 27 1.689 -3.455 -12.497 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.403 -2.784 -10.579 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.566 -2.238 -10.923 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.650 -1.396 -9.688 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.141 -3.992 -8.986 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.039 -3.306 -9.364 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.320 -5.810 -7.410 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.488 -5.119 -7.798 1.00 0.00 H new ATOM 0 HH TYR A 27 2.012 -7.290 -6.662 1.00 0.00 H new ATOM 394 N LYS A 28 -0.597 -0.272 -10.794 1.00 0.00 N ATOM 395 CA LYS A 28 -1.045 1.108 -11.112 1.00 0.00 C ATOM 396 C LYS A 28 0.174 1.946 -11.502 1.00 0.00 C ATOM 397 O LYS A 28 0.066 2.848 -12.312 1.00 0.00 O ATOM 398 CB LYS A 28 -1.767 1.586 -9.853 1.00 0.00 C ATOM 399 CG LYS A 28 -2.969 0.599 -9.625 1.00 0.00 C ATOM 400 CD LYS A 28 -3.226 0.351 -8.125 1.00 0.00 C ATOM 401 CE LYS A 28 -3.787 1.633 -7.471 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.323 1.296 -6.126 1.00 0.00 N ATOM 0 H LYS A 28 -0.839 -0.592 -9.856 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.724 1.182 -11.961 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.094 1.583 -8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.123 2.609 -9.975 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.868 1.008 -10.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.760 -0.349 -10.120 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.931 -0.471 -7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.300 0.056 -7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.004 2.386 -7.386 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.573 2.060 -8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.119 1.927 -5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.651 0.309 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.575 1.416 -5.414 1.00 0.00 H new ATOM 416 N GLY A 29 1.291 1.604 -10.914 1.00 0.00 N ATOM 417 CA GLY A 29 2.550 2.335 -11.203 1.00 0.00 C ATOM 418 C GLY A 29 3.566 2.106 -10.101 1.00 0.00 C ATOM 419 O GLY A 29 3.331 1.300 -9.232 1.00 0.00 O ATOM 0 H GLY A 29 1.380 0.843 -10.241 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.959 2.002 -12.157 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.344 3.401 -11.299 1.00 0.00 H new ATOM 423 N GLY A 30 4.670 2.802 -10.179 1.00 0.00 N ATOM 424 CA GLY A 30 5.739 2.675 -9.155 1.00 0.00 C ATOM 425 C GLY A 30 6.643 3.902 -9.201 1.00 0.00 C ATOM 426 O GLY A 30 6.761 4.565 -10.219 1.00 0.00 O ATOM 0 H GLY A 30 4.876 3.465 -10.926 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.297 2.574 -8.164 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.324 1.773 -9.336 1.00 0.00 H new ATOM 430 N HIS A 31 7.272 4.140 -8.080 1.00 0.00 N ATOM 431 CA HIS A 31 8.184 5.307 -7.952 1.00 0.00 C ATOM 432 C HIS A 31 9.234 5.039 -6.875 1.00 0.00 C ATOM 433 O HIS A 31 9.078 4.125 -6.078 1.00 0.00 O ATOM 434 CB HIS A 31 7.337 6.538 -7.576 1.00 0.00 C ATOM 435 CG HIS A 31 6.624 6.308 -6.215 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.332 6.329 -6.054 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.130 6.047 -4.934 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.997 6.111 -4.821 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.092 5.944 -4.150 1.00 0.00 N ATOM 0 H HIS A 31 7.189 3.567 -7.240 1.00 0.00 H new ATOM 0 HA HIS A 31 8.704 5.483 -8.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.973 7.421 -7.516 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.598 6.730 -8.353 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.665 6.497 -6.807 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.168 5.951 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.992 6.075 -4.427 1.00 0.00 H new ATOM 448 N CYS A 32 10.255 5.868 -6.868 1.00 0.00 N ATOM 449 CA CYS A 32 11.324 5.684 -5.850 1.00 0.00 C ATOM 450 C CYS A 32 10.792 6.220 -4.537 1.00 0.00 C ATOM 451 O CYS A 32 9.968 7.115 -4.543 1.00 0.00 O ATOM 452 CB CYS A 32 12.616 6.470 -6.184 1.00 0.00 C ATOM 453 SG CYS A 32 13.698 5.853 -7.498 1.00 0.00 S ATOM 0 H CYS A 32 10.387 6.647 -7.513 1.00 0.00 H new ATOM 0 HA CYS A 32 11.577 4.624 -5.814 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.325 7.487 -6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.209 6.534 -5.271 1.00 0.00 H new ATOM 458 N GLY A 33 11.272 5.630 -3.475 1.00 0.00 N ATOM 459 CA GLY A 33 10.846 6.046 -2.123 1.00 0.00 C ATOM 460 C GLY A 33 10.412 7.501 -2.055 1.00 0.00 C ATOM 461 O GLY A 33 9.249 7.809 -2.231 1.00 0.00 O ATOM 0 H GLY A 33 11.950 4.868 -3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.022 5.412 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.667 5.885 -1.424 1.00 0.00 H new ATOM 465 N SER A 34 11.376 8.339 -1.812 1.00 0.00 N ATOM 466 CA SER A 34 11.127 9.793 -1.694 1.00 0.00 C ATOM 467 C SER A 34 12.325 10.605 -2.176 1.00 0.00 C ATOM 468 O SER A 34 12.236 11.453 -3.043 1.00 0.00 O ATOM 469 CB SER A 34 10.836 10.024 -0.204 1.00 0.00 C ATOM 470 OG SER A 34 11.920 9.343 0.462 1.00 0.00 O ATOM 0 H SER A 34 12.351 8.066 -1.687 1.00 0.00 H new ATOM 0 HA SER A 34 10.296 10.119 -2.319 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.818 11.086 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.868 9.614 0.084 1.00 0.00 H new ATOM 0 HG SER A 34 11.819 9.438 1.432 1.00 0.00 H new ATOM 476 N PHE A 35 13.429 10.308 -1.535 1.00 0.00 N ATOM 477 CA PHE A 35 14.709 10.983 -1.844 1.00 0.00 C ATOM 478 C PHE A 35 15.862 10.328 -1.086 1.00 0.00 C ATOM 479 O PHE A 35 16.212 10.757 -0.006 1.00 0.00 O ATOM 480 CB PHE A 35 14.568 12.455 -1.447 1.00 0.00 C ATOM 481 CG PHE A 35 15.639 13.314 -2.145 1.00 0.00 C ATOM 482 CD1 PHE A 35 16.958 13.293 -1.727 1.00 0.00 C ATOM 483 CD2 PHE A 35 15.290 14.117 -3.216 1.00 0.00 C ATOM 484 CE1 PHE A 35 17.909 14.062 -2.368 1.00 0.00 C ATOM 485 CE2 PHE A 35 16.240 14.887 -3.857 1.00 0.00 C ATOM 486 CZ PHE A 35 17.550 14.859 -3.434 1.00 0.00 C ATOM 0 H PHE A 35 13.488 9.609 -0.795 1.00 0.00 H new ATOM 0 HA PHE A 35 14.932 10.899 -2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 35 13.575 12.815 -1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 35 14.662 12.556 -0.366 1.00 0.00 H new ATOM 0 HD1 PHE A 35 17.246 12.670 -0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 35 14.265 14.142 -3.554 1.00 0.00 H new ATOM 0 HE1 PHE A 35 18.936 14.039 -2.034 1.00 0.00 H new ATOM 0 HE2 PHE A 35 15.955 15.512 -4.691 1.00 0.00 H new ATOM 0 HZ PHE A 35 18.294 15.460 -3.936 1.00 0.00 H new ATOM 496 N ALA A 36 16.387 9.300 -1.685 1.00 0.00 N ATOM 497 CA ALA A 36 17.533 8.504 -1.140 1.00 0.00 C ATOM 498 C ALA A 36 16.989 7.403 -0.236 1.00 0.00 C ATOM 499 O ALA A 36 17.604 7.009 0.735 1.00 0.00 O ATOM 500 CB ALA A 36 18.494 9.351 -0.332 1.00 0.00 C ATOM 0 H ALA A 36 16.050 8.956 -2.584 1.00 0.00 H new ATOM 0 HA ALA A 36 18.077 8.093 -1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 36 19.306 8.726 0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.903 10.140 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.965 9.798 0.510 1.00 0.00 H new ATOM 506 N ASN A 37 15.834 6.930 -0.611 1.00 0.00 N ATOM 507 CA ASN A 37 15.169 5.860 0.155 1.00 0.00 C ATOM 508 C ASN A 37 15.758 4.521 -0.284 1.00 0.00 C ATOM 509 O ASN A 37 15.543 3.509 0.350 1.00 0.00 O ATOM 510 CB ASN A 37 13.683 5.926 -0.150 1.00 0.00 C ATOM 511 CG ASN A 37 12.872 5.337 0.992 1.00 0.00 C ATOM 512 OD1 ASN A 37 12.887 4.157 1.273 1.00 0.00 O ATOM 513 ND2 ASN A 37 12.135 6.157 1.684 1.00 0.00 N ATOM 0 H ASN A 37 15.320 7.251 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 37 15.320 5.975 1.228 1.00 0.00 H new ATOM 0 HB2 ASN A 37 13.387 6.962 -0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 37 13.471 5.382 -1.071 1.00 0.00 H new ATOM 0 HD21 ASN A 37 11.573 5.807 2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.120 7.150 1.451 1.00 0.00 H new ATOM 520 N VAL A 38 16.498 4.578 -1.365 1.00 0.00 N ATOM 521 CA VAL A 38 17.143 3.382 -1.951 1.00 0.00 C ATOM 522 C VAL A 38 16.145 2.209 -1.925 1.00 0.00 C ATOM 523 O VAL A 38 16.506 1.062 -1.757 1.00 0.00 O ATOM 524 CB VAL A 38 18.462 3.066 -1.130 1.00 0.00 C ATOM 525 CG1 VAL A 38 19.286 4.325 -0.969 1.00 0.00 C ATOM 526 CG2 VAL A 38 18.241 2.517 0.259 1.00 0.00 C ATOM 0 H VAL A 38 16.682 5.441 -1.876 1.00 0.00 H new ATOM 0 HA VAL A 38 17.424 3.552 -2.990 1.00 0.00 H new ATOM 0 HB VAL A 38 18.962 2.296 -1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 38 20.190 4.098 -0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.559 4.709 -1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.703 5.076 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 38 19.204 2.335 0.736 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.675 3.237 0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.684 1.582 0.196 1.00 0.00 H new ATOM 536 N ASN A 39 14.900 2.557 -2.104 1.00 0.00 N ATOM 537 CA ASN A 39 13.787 1.575 -2.115 1.00 0.00 C ATOM 538 C ASN A 39 12.657 2.079 -2.988 1.00 0.00 C ATOM 539 O ASN A 39 12.084 3.113 -2.682 1.00 0.00 O ATOM 540 CB ASN A 39 13.243 1.387 -0.728 1.00 0.00 C ATOM 541 CG ASN A 39 14.120 0.409 0.028 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.035 -0.787 -0.143 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.983 0.866 0.878 1.00 0.00 N ATOM 0 H ASN A 39 14.602 3.522 -2.248 1.00 0.00 H new ATOM 0 HA ASN A 39 14.176 0.632 -2.500 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.211 2.343 -0.205 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.220 1.014 -0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.581 0.221 1.394 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.065 1.871 1.031 1.00 0.00 H new ATOM 550 N CYS A 40 12.362 1.342 -4.026 1.00 0.00 N ATOM 551 CA CYS A 40 11.269 1.767 -4.932 1.00 0.00 C ATOM 552 C CYS A 40 10.039 0.972 -4.498 1.00 0.00 C ATOM 553 O CYS A 40 10.120 -0.184 -4.098 1.00 0.00 O ATOM 554 CB CYS A 40 11.653 1.473 -6.403 1.00 0.00 C ATOM 555 SG CYS A 40 11.087 2.767 -7.536 1.00 0.00 S ATOM 0 H CYS A 40 12.829 0.472 -4.280 1.00 0.00 H new ATOM 0 HA CYS A 40 11.075 2.838 -4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.736 1.374 -6.480 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.224 0.517 -6.704 1.00 0.00 H new ATOM 560 N TRP A 41 8.932 1.658 -4.615 1.00 0.00 N ATOM 561 CA TRP A 41 7.616 1.086 -4.229 1.00 0.00 C ATOM 562 C TRP A 41 6.658 1.230 -5.386 1.00 0.00 C ATOM 563 O TRP A 41 6.909 1.995 -6.304 1.00 0.00 O ATOM 564 CB TRP A 41 7.041 1.851 -3.036 1.00 0.00 C ATOM 565 CG TRP A 41 8.128 2.000 -1.972 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.218 2.803 -2.076 1.00 0.00 C ATOM 567 CD2 TRP A 41 8.168 1.352 -0.802 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.851 2.578 -0.945 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.303 1.718 -0.099 1.00 0.00 C ATOM 570 CE3 TRP A 41 7.276 0.441 -0.269 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.545 1.159 1.156 1.00 0.00 C ATOM 572 CZ3 TRP A 41 7.508 -0.117 0.974 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.647 0.238 1.699 1.00 0.00 C ATOM 0 H TRP A 41 8.889 2.613 -4.971 1.00 0.00 H new ATOM 0 HA TRP A 41 7.750 0.037 -3.965 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.687 2.832 -3.353 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.182 1.319 -2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.496 3.462 -2.885 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.730 3.048 -0.728 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.393 0.164 -0.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.429 1.439 1.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.807 -0.829 1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.832 -0.196 2.671 1.00 0.00 H new ATOM 584 N CYS A 42 5.576 0.500 -5.290 1.00 0.00 N ATOM 585 CA CYS A 42 4.585 0.582 -6.381 1.00 0.00 C ATOM 586 C CYS A 42 3.513 1.594 -5.946 1.00 0.00 C ATOM 587 O CYS A 42 3.475 2.032 -4.812 1.00 0.00 O ATOM 588 CB CYS A 42 4.050 -0.817 -6.627 1.00 0.00 C ATOM 589 SG CYS A 42 3.740 -1.165 -8.375 1.00 0.00 S ATOM 0 H CYS A 42 5.347 -0.131 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 42 5.001 0.932 -7.326 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.763 -1.545 -6.239 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.124 -0.948 -6.067 1.00 0.00 H new ATOM 594 N GLU A 43 2.658 1.917 -6.859 1.00 0.00 N ATOM 595 CA GLU A 43 1.572 2.896 -6.657 1.00 0.00 C ATOM 596 C GLU A 43 0.277 2.172 -6.335 1.00 0.00 C ATOM 597 O GLU A 43 -0.740 2.378 -6.971 1.00 0.00 O ATOM 598 CB GLU A 43 1.493 3.710 -7.973 1.00 0.00 C ATOM 599 CG GLU A 43 1.347 5.212 -7.724 1.00 0.00 C ATOM 600 CD GLU A 43 2.699 5.841 -7.366 1.00 0.00 C ATOM 601 OE1 GLU A 43 3.669 5.638 -8.087 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.745 6.530 -6.363 1.00 0.00 O ATOM 0 H GLU A 43 2.671 1.515 -7.796 1.00 0.00 H new ATOM 0 HA GLU A 43 1.755 3.564 -5.816 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.391 3.528 -8.563 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.647 3.359 -8.564 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.941 5.694 -8.613 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.636 5.383 -6.916 1.00 0.00 H new ATOM 609 N THR A 44 0.359 1.345 -5.335 1.00 0.00 N ATOM 610 CA THR A 44 -0.847 0.578 -4.928 1.00 0.00 C ATOM 611 C THR A 44 -1.607 1.367 -3.834 1.00 0.00 C ATOM 612 O THR A 44 -2.617 1.943 -4.167 1.00 0.00 O ATOM 613 CB THR A 44 -0.392 -0.788 -4.403 1.00 0.00 C ATOM 614 OG1 THR A 44 0.599 -0.461 -3.445 1.00 0.00 O ATOM 615 CG2 THR A 44 0.419 -1.506 -5.448 1.00 0.00 C ATOM 616 OXT THR A 44 -1.145 1.373 -2.694 1.00 0.00 O ATOM 0 H THR A 44 1.200 1.167 -4.786 1.00 0.00 H new ATOM 0 HA THR A 44 -1.520 0.432 -5.773 1.00 0.00 H new ATOM 0 HB THR A 44 -1.249 -1.375 -4.075 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.244 0.207 -2.822 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.735 -2.475 -5.061 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.187 -1.653 -6.342 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.297 -0.911 -5.699 1.00 0.00 H new TER 624 THR A 44