USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 310 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+ -165:sc= 1.13 (180deg=0) USER MOD Set 1.2: A 44 THR OG1 : rot -34:sc= 1.5 USER MOD Single : A 1 ASP N :NH3+ 164:sc= 0.457 (180deg=0.318) USER MOD Single : A 6 SER OG : rot -8:sc= 0.418 USER MOD Single : A 13 ASN : amide:sc= 0.998 K(o=1,f=-5.4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 147:sc= 0.429 USER MOD Single : A 16 SER OG : rot -65:sc= 1.27 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0539 (180deg=-0.347) USER MOD Single : A 31 HIS : no HE2:sc= -0.0446 K(o=-0.045,f=-0.97) USER MOD Single : A 34 SER OG : rot 180:sc= 0.45 USER MOD Single : A 37 ASN : amide:sc= -2.05! C(o=-2!,f=-7.3!) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.219 11.056 -0.924 1.00 0.00 N ATOM 2 CA ASP A 1 -0.904 9.644 -0.603 1.00 0.00 C ATOM 3 C ASP A 1 0.563 9.352 -0.837 1.00 0.00 C ATOM 4 O ASP A 1 1.188 9.949 -1.712 1.00 0.00 O ATOM 5 CB ASP A 1 -1.756 8.732 -1.483 1.00 0.00 C ATOM 6 CG ASP A 1 -3.212 8.746 -1.085 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.783 9.848 -0.967 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.800 7.663 -0.910 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.248 11.169 -1.021 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.874 11.671 -0.160 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.756 11.320 -1.817 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.124 9.463 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.663 9.045 -2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.375 7.713 -1.422 1.00 0.00 H new ATOM 15 N LYS A 2 1.110 8.427 -0.064 1.00 0.00 N ATOM 16 CA LYS A 2 2.505 8.046 -0.201 1.00 0.00 C ATOM 17 C LYS A 2 2.625 6.543 -0.409 1.00 0.00 C ATOM 18 O LYS A 2 1.994 5.754 0.298 1.00 0.00 O ATOM 19 CB LYS A 2 3.334 8.486 1.012 1.00 0.00 C ATOM 20 CG LYS A 2 2.567 8.528 2.325 1.00 0.00 C ATOM 21 CD LYS A 2 2.047 9.928 2.617 1.00 0.00 C ATOM 22 CE LYS A 2 1.336 9.991 3.960 1.00 0.00 C ATOM 23 NZ LYS A 2 0.996 11.385 4.354 1.00 0.00 N ATOM 0 H LYS A 2 0.606 7.925 0.667 1.00 0.00 H new ATOM 0 HA LYS A 2 2.904 8.559 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.180 7.807 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.744 9.476 0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.732 7.829 2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.215 8.202 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.877 10.634 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.362 10.235 1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.424 9.396 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.970 9.544 4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.751 11.410 5.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.814 12.004 4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.186 11.716 3.793 1.00 0.00 H new ATOM 37 N LEU A 3 3.423 6.166 -1.396 1.00 0.00 N ATOM 38 CA LEU A 3 3.638 4.767 -1.736 1.00 0.00 C ATOM 39 C LEU A 3 4.716 4.152 -0.850 1.00 0.00 C ATOM 40 O LEU A 3 5.840 4.652 -0.789 1.00 0.00 O ATOM 41 CB LEU A 3 4.046 4.648 -3.207 1.00 0.00 C ATOM 42 CG LEU A 3 4.288 3.222 -3.707 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.997 2.431 -3.721 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.910 3.240 -5.090 1.00 0.00 C ATOM 0 H LEU A 3 3.940 6.820 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 3 2.707 4.225 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.268 5.103 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.955 5.229 -3.363 1.00 0.00 H new ATOM 0 HG LEU A 3 4.981 2.736 -3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.193 1.421 -4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.588 2.385 -2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.279 2.918 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.074 2.217 -5.428 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.240 3.748 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.863 3.768 -5.053 1.00 0.00 H new ATOM 56 N ILE A 4 4.378 3.066 -0.173 1.00 0.00 N ATOM 57 CA ILE A 4 5.333 2.394 0.697 1.00 0.00 C ATOM 58 C ILE A 4 5.825 1.092 0.077 1.00 0.00 C ATOM 59 O ILE A 4 6.871 0.572 0.459 1.00 0.00 O ATOM 60 CB ILE A 4 4.747 2.096 2.093 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.500 1.214 1.979 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.430 3.395 2.820 1.00 0.00 C ATOM 63 CD1 ILE A 4 3.027 0.658 3.306 1.00 0.00 C ATOM 0 H ILE A 4 3.455 2.632 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 4 6.170 3.082 0.814 1.00 0.00 H new ATOM 0 HB ILE A 4 5.491 1.551 2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.694 1.795 1.530 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.711 0.386 1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.017 3.170 3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.343 3.980 2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.703 3.967 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.141 0.044 3.148 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.816 0.050 3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.783 1.480 3.979 1.00 0.00 H new ATOM 75 N GLY A 5 5.067 0.560 -0.871 1.00 0.00 N ATOM 76 CA GLY A 5 5.448 -0.684 -1.503 1.00 0.00 C ATOM 77 C GLY A 5 4.470 -1.105 -2.578 1.00 0.00 C ATOM 78 O GLY A 5 3.317 -0.665 -2.587 1.00 0.00 O ATOM 0 H GLY A 5 4.197 0.968 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.441 -0.578 -1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.514 -1.467 -0.748 1.00 0.00 H new ATOM 82 N SER A 6 4.925 -1.956 -3.478 1.00 0.00 N ATOM 83 CA SER A 6 4.093 -2.449 -4.558 1.00 0.00 C ATOM 84 C SER A 6 3.144 -3.522 -4.028 1.00 0.00 C ATOM 85 O SER A 6 3.564 -4.468 -3.365 1.00 0.00 O ATOM 86 CB SER A 6 4.978 -3.005 -5.679 1.00 0.00 C ATOM 87 OG SER A 6 4.242 -3.226 -6.871 1.00 0.00 O ATOM 0 H SER A 6 5.877 -2.323 -3.481 1.00 0.00 H new ATOM 0 HA SER A 6 3.496 -1.632 -4.964 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.792 -2.308 -5.879 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.432 -3.941 -5.353 1.00 0.00 H new ATOM 0 HG SER A 6 3.286 -3.101 -6.693 1.00 0.00 H new ATOM 93 N CYS A 7 1.863 -3.368 -4.321 1.00 0.00 N ATOM 94 CA CYS A 7 0.850 -4.314 -3.876 1.00 0.00 C ATOM 95 C CYS A 7 0.726 -5.474 -4.865 1.00 0.00 C ATOM 96 O CYS A 7 -0.368 -5.808 -5.319 1.00 0.00 O ATOM 97 CB CYS A 7 -0.495 -3.598 -3.707 1.00 0.00 C ATOM 98 SG CYS A 7 -1.768 -4.562 -2.825 1.00 0.00 S ATOM 0 H CYS A 7 1.497 -2.590 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 7 1.151 -4.724 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.329 -2.664 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.877 -3.334 -4.693 1.00 0.00 H new ATOM 103 N VAL A 8 1.855 -6.087 -5.191 1.00 0.00 N ATOM 104 CA VAL A 8 1.878 -7.206 -6.113 1.00 0.00 C ATOM 105 C VAL A 8 2.810 -8.299 -5.595 1.00 0.00 C ATOM 106 O VAL A 8 3.897 -8.013 -5.085 1.00 0.00 O ATOM 107 CB VAL A 8 2.306 -6.755 -7.531 1.00 0.00 C ATOM 108 CG1 VAL A 8 3.760 -6.303 -7.558 1.00 0.00 C ATOM 109 CG2 VAL A 8 2.063 -7.858 -8.549 1.00 0.00 C ATOM 0 H VAL A 8 2.771 -5.824 -4.826 1.00 0.00 H new ATOM 0 HA VAL A 8 0.867 -7.609 -6.182 1.00 0.00 H new ATOM 0 HB VAL A 8 1.689 -5.899 -7.803 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.026 -5.994 -8.569 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.893 -5.464 -6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.403 -7.127 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.372 -7.516 -9.537 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.640 -8.741 -8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.002 -8.109 -8.567 1.00 0.00 H new ATOM 119 N TRP A 9 2.373 -9.545 -5.709 1.00 0.00 N ATOM 120 CA TRP A 9 3.160 -10.677 -5.245 1.00 0.00 C ATOM 121 C TRP A 9 4.430 -10.812 -6.076 1.00 0.00 C ATOM 122 O TRP A 9 4.374 -10.967 -7.299 1.00 0.00 O ATOM 123 CB TRP A 9 2.332 -11.964 -5.325 1.00 0.00 C ATOM 124 CG TRP A 9 3.036 -13.175 -4.787 1.00 0.00 C ATOM 125 CD1 TRP A 9 3.192 -14.375 -5.418 1.00 0.00 C ATOM 126 CD2 TRP A 9 3.668 -13.311 -3.508 1.00 0.00 C ATOM 127 NE1 TRP A 9 3.887 -15.244 -4.615 1.00 0.00 N ATOM 128 CE2 TRP A 9 4.190 -14.615 -3.437 1.00 0.00 C ATOM 129 CE3 TRP A 9 3.846 -12.457 -2.417 1.00 0.00 C ATOM 130 CZ2 TRP A 9 4.877 -15.084 -2.320 1.00 0.00 C ATOM 131 CZ3 TRP A 9 4.528 -12.923 -1.310 1.00 0.00 C ATOM 132 CH2 TRP A 9 5.036 -14.226 -1.269 1.00 0.00 C ATOM 0 H TRP A 9 1.474 -9.797 -6.120 1.00 0.00 H new ATOM 0 HA TRP A 9 3.441 -10.507 -4.206 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.403 -11.821 -4.773 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.061 -12.146 -6.365 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.822 -14.607 -6.406 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.137 -16.203 -4.856 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.457 -11.450 -2.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.270 -16.089 -2.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.672 -12.270 -0.462 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.565 -14.560 -0.389 1.00 0.00 H new ATOM 143 N GLY A 10 5.570 -10.742 -5.411 1.00 0.00 N ATOM 144 CA GLY A 10 6.838 -10.848 -6.097 1.00 0.00 C ATOM 145 C GLY A 10 7.772 -9.725 -5.712 1.00 0.00 C ATOM 146 O GLY A 10 8.969 -9.940 -5.512 1.00 0.00 O ATOM 0 H GLY A 10 5.640 -10.613 -4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.302 -11.806 -5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.672 -10.832 -7.174 1.00 0.00 H new ATOM 150 N ALA A 11 7.217 -8.525 -5.598 1.00 0.00 N ATOM 151 CA ALA A 11 7.988 -7.349 -5.227 1.00 0.00 C ATOM 152 C ALA A 11 8.509 -7.472 -3.802 1.00 0.00 C ATOM 153 O ALA A 11 7.794 -7.937 -2.912 1.00 0.00 O ATOM 154 CB ALA A 11 7.139 -6.096 -5.370 1.00 0.00 C ATOM 0 H ALA A 11 6.227 -8.342 -5.759 1.00 0.00 H new ATOM 0 HA ALA A 11 8.843 -7.274 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.728 -5.223 -5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.811 -5.995 -6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.268 -6.170 -4.719 1.00 0.00 H new ATOM 160 N VAL A 12 9.751 -7.051 -3.589 1.00 0.00 N ATOM 161 CA VAL A 12 10.373 -7.109 -2.265 1.00 0.00 C ATOM 162 C VAL A 12 9.889 -5.964 -1.370 1.00 0.00 C ATOM 163 O VAL A 12 10.648 -5.412 -0.568 1.00 0.00 O ATOM 164 CB VAL A 12 11.915 -7.076 -2.365 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.433 -8.354 -3.006 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.384 -5.856 -3.152 1.00 0.00 C ATOM 0 H VAL A 12 10.351 -6.664 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 12 10.072 -8.055 -1.815 1.00 0.00 H new ATOM 0 HB VAL A 12 12.320 -7.004 -1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.520 -8.315 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.135 -9.211 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.015 -8.454 -4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.473 -5.856 -3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.969 -5.891 -4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.046 -4.948 -2.652 1.00 0.00 H new ATOM 176 N ASN A 13 8.618 -5.625 -1.517 1.00 0.00 N ATOM 177 CA ASN A 13 7.980 -4.561 -0.751 1.00 0.00 C ATOM 178 C ASN A 13 6.469 -4.710 -0.856 1.00 0.00 C ATOM 179 O ASN A 13 5.731 -3.726 -0.893 1.00 0.00 O ATOM 180 CB ASN A 13 8.409 -3.178 -1.274 1.00 0.00 C ATOM 181 CG ASN A 13 8.355 -3.077 -2.790 1.00 0.00 C ATOM 182 OD1 ASN A 13 7.304 -3.238 -3.404 1.00 0.00 O ATOM 183 ND2 ASN A 13 9.494 -2.806 -3.407 1.00 0.00 N ATOM 0 H ASN A 13 7.992 -6.085 -2.178 1.00 0.00 H new ATOM 0 HA ASN A 13 8.289 -4.640 0.291 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.763 -2.415 -0.841 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.424 -2.966 -0.936 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.517 -2.725 -4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.349 -2.678 -2.866 1.00 0.00 H new ATOM 190 N TYR A 14 6.025 -5.956 -0.915 1.00 0.00 N ATOM 191 CA TYR A 14 4.611 -6.262 -1.038 1.00 0.00 C ATOM 192 C TYR A 14 3.886 -6.137 0.297 1.00 0.00 C ATOM 193 O TYR A 14 4.169 -6.861 1.254 1.00 0.00 O ATOM 194 CB TYR A 14 4.426 -7.669 -1.613 1.00 0.00 C ATOM 195 CG TYR A 14 2.980 -8.105 -1.744 1.00 0.00 C ATOM 196 CD1 TYR A 14 1.987 -7.201 -2.097 1.00 0.00 C ATOM 197 CD2 TYR A 14 2.612 -9.423 -1.517 1.00 0.00 C ATOM 198 CE1 TYR A 14 0.670 -7.597 -2.218 1.00 0.00 C ATOM 199 CE2 TYR A 14 1.297 -9.827 -1.638 1.00 0.00 C ATOM 200 CZ TYR A 14 0.330 -8.911 -1.988 1.00 0.00 C ATOM 201 OH TYR A 14 -0.983 -9.312 -2.111 1.00 0.00 O ATOM 0 H TYR A 14 6.630 -6.776 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 14 4.172 -5.533 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.896 -7.712 -2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.952 -8.381 -0.976 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.250 -6.170 -2.280 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.366 -10.145 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.090 -6.880 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.028 -10.857 -1.459 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.052 -10.270 -1.916 1.00 0.00 H new ATOM 211 N THR A 15 2.930 -5.229 0.334 1.00 0.00 N ATOM 212 CA THR A 15 2.126 -5.006 1.515 1.00 0.00 C ATOM 213 C THR A 15 0.699 -5.486 1.272 1.00 0.00 C ATOM 214 O THR A 15 -0.175 -4.711 0.878 1.00 0.00 O ATOM 215 CB THR A 15 2.131 -3.522 1.910 1.00 0.00 C ATOM 216 OG1 THR A 15 2.184 -2.705 0.736 1.00 0.00 O ATOM 217 CG2 THR A 15 3.318 -3.209 2.801 1.00 0.00 C ATOM 0 H THR A 15 2.691 -4.627 -0.454 1.00 0.00 H new ATOM 0 HA THR A 15 2.557 -5.576 2.338 1.00 0.00 H new ATOM 0 HB THR A 15 1.214 -3.310 2.460 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.682 -1.878 0.890 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.303 -2.153 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.263 -3.814 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.242 -3.435 2.269 1.00 0.00 H new ATOM 225 N SER A 16 0.485 -6.781 1.486 1.00 0.00 N ATOM 226 CA SER A 16 -0.815 -7.405 1.282 1.00 0.00 C ATOM 227 C SER A 16 -1.895 -6.672 2.072 1.00 0.00 C ATOM 228 O SER A 16 -2.945 -6.310 1.535 1.00 0.00 O ATOM 229 CB SER A 16 -0.738 -8.865 1.722 1.00 0.00 C ATOM 230 OG SER A 16 0.525 -9.423 1.387 1.00 0.00 O ATOM 0 H SER A 16 1.208 -7.425 1.805 1.00 0.00 H new ATOM 0 HA SER A 16 -1.078 -7.352 0.225 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.899 -8.935 2.798 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.533 -9.437 1.243 1.00 0.00 H new ATOM 0 HG SER A 16 0.621 -9.453 0.412 1.00 0.00 H new ATOM 236 N ASN A 17 -1.614 -6.433 3.344 1.00 0.00 N ATOM 237 CA ASN A 17 -2.530 -5.722 4.217 1.00 0.00 C ATOM 238 C ASN A 17 -2.163 -4.247 4.239 1.00 0.00 C ATOM 239 O ASN A 17 -1.830 -3.700 5.286 1.00 0.00 O ATOM 240 CB ASN A 17 -2.487 -6.302 5.636 1.00 0.00 C ATOM 241 CG ASN A 17 -2.959 -7.743 5.701 1.00 0.00 C ATOM 242 OD1 ASN A 17 -2.319 -8.649 5.159 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.089 -7.968 6.352 1.00 0.00 N ATOM 0 H ASN A 17 -0.748 -6.726 3.797 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.545 -5.837 3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.467 -6.242 6.017 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.109 -5.692 6.291 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.459 -8.916 6.419 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.590 -7.193 6.787 1.00 0.00 H new ATOM 250 N CYS A 18 -2.195 -3.629 3.063 1.00 0.00 N ATOM 251 CA CYS A 18 -1.841 -2.219 2.887 1.00 0.00 C ATOM 252 C CYS A 18 -2.478 -1.323 3.953 1.00 0.00 C ATOM 253 O CYS A 18 -1.791 -0.542 4.613 1.00 0.00 O ATOM 254 CB CYS A 18 -2.277 -1.762 1.491 1.00 0.00 C ATOM 255 SG CYS A 18 -1.772 -0.067 1.056 1.00 0.00 S ATOM 0 H CYS A 18 -2.469 -4.093 2.197 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.760 -2.128 2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.866 -2.450 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.363 -1.833 1.423 1.00 0.00 H new ATOM 260 N ARG A 19 -3.790 -1.445 4.115 1.00 0.00 N ATOM 261 CA ARG A 19 -4.531 -0.653 5.091 1.00 0.00 C ATOM 262 C ARG A 19 -3.979 -0.845 6.504 1.00 0.00 C ATOM 263 O ARG A 19 -3.714 0.128 7.211 1.00 0.00 O ATOM 264 CB ARG A 19 -6.011 -1.054 5.044 1.00 0.00 C ATOM 265 CG ARG A 19 -6.908 -0.299 6.011 1.00 0.00 C ATOM 266 CD ARG A 19 -7.029 1.169 5.637 1.00 0.00 C ATOM 267 NE ARG A 19 -8.092 1.838 6.383 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.396 1.638 6.178 1.00 0.00 C ATOM 269 NH1 ARG A 19 -9.808 0.864 5.179 1.00 0.00 N ATOM 270 NH2 ARG A 19 -10.285 2.244 6.956 1.00 0.00 N ATOM 0 H ARG A 19 -4.368 -2.091 3.578 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.422 0.401 4.836 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.382 -0.900 4.031 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.091 -2.121 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.898 -0.755 6.020 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.508 -0.385 7.021 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.081 1.671 5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.226 1.256 4.568 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.820 2.502 7.108 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.127 0.419 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.806 0.715 5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.971 2.859 7.706 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.282 2.094 6.803 1.00 0.00 H new ATOM 284 N ALA A 20 -3.812 -2.094 6.907 1.00 0.00 N ATOM 285 CA ALA A 20 -3.304 -2.408 8.237 1.00 0.00 C ATOM 286 C ALA A 20 -1.843 -1.999 8.402 1.00 0.00 C ATOM 287 O ALA A 20 -1.476 -1.401 9.413 1.00 0.00 O ATOM 288 CB ALA A 20 -3.471 -3.892 8.525 1.00 0.00 C ATOM 0 H ALA A 20 -4.021 -2.910 6.332 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.887 -1.832 8.956 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.088 -4.115 9.521 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.527 -4.156 8.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.917 -4.471 7.786 1.00 0.00 H new ATOM 294 N GLU A 21 -1.017 -2.329 7.419 1.00 0.00 N ATOM 295 CA GLU A 21 0.407 -2.012 7.465 1.00 0.00 C ATOM 296 C GLU A 21 0.661 -0.517 7.567 1.00 0.00 C ATOM 297 O GLU A 21 1.463 -0.081 8.395 1.00 0.00 O ATOM 298 CB GLU A 21 1.125 -2.588 6.247 1.00 0.00 C ATOM 299 CG GLU A 21 1.317 -4.094 6.319 1.00 0.00 C ATOM 300 CD GLU A 21 2.238 -4.509 7.450 1.00 0.00 C ATOM 301 OE1 GLU A 21 1.905 -4.269 8.631 1.00 0.00 O ATOM 302 OE2 GLU A 21 3.314 -5.075 7.165 1.00 0.00 O ATOM 0 H GLU A 21 -1.309 -2.819 6.574 1.00 0.00 H new ATOM 0 HA GLU A 21 0.808 -2.473 8.368 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.557 -2.344 5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.099 -2.109 6.148 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.347 -4.575 6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.725 -4.451 5.373 1.00 0.00 H new ATOM 309 N CYS A 22 -0.016 0.270 6.744 1.00 0.00 N ATOM 310 CA CYS A 22 0.162 1.714 6.783 1.00 0.00 C ATOM 311 C CYS A 22 -0.233 2.256 8.152 1.00 0.00 C ATOM 312 O CYS A 22 0.495 3.050 8.752 1.00 0.00 O ATOM 313 CB CYS A 22 -0.644 2.399 5.680 1.00 0.00 C ATOM 314 SG CYS A 22 -0.068 2.030 3.996 1.00 0.00 S ATOM 0 H CYS A 22 -0.685 -0.061 6.049 1.00 0.00 H new ATOM 0 HA CYS A 22 1.216 1.932 6.610 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.688 2.098 5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.608 3.477 5.836 1.00 0.00 H new ATOM 319 N LYS A 23 -1.371 1.799 8.661 1.00 0.00 N ATOM 320 CA LYS A 23 -1.845 2.219 9.974 1.00 0.00 C ATOM 321 C LYS A 23 -0.860 1.797 11.060 1.00 0.00 C ATOM 322 O LYS A 23 -0.599 2.543 12.003 1.00 0.00 O ATOM 323 CB LYS A 23 -3.226 1.629 10.258 1.00 0.00 C ATOM 324 CG LYS A 23 -4.324 2.196 9.375 1.00 0.00 C ATOM 325 CD LYS A 23 -5.703 1.783 9.865 1.00 0.00 C ATOM 326 CE LYS A 23 -5.849 0.273 9.946 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.142 -0.124 10.563 1.00 0.00 N ATOM 0 H LYS A 23 -1.983 1.137 8.184 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.922 3.306 9.978 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.185 0.548 10.123 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.481 1.810 11.302 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.253 3.284 9.358 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.183 1.852 8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.884 2.218 10.848 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.462 2.185 9.194 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.778 -0.153 8.945 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.026 -0.141 10.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.205 -1.161 10.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.199 0.262 11.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.928 0.250 9.993 1.00 0.00 H new ATOM 341 N ARG A 24 -0.316 0.597 10.908 1.00 0.00 N ATOM 342 CA ARG A 24 0.645 0.048 11.855 1.00 0.00 C ATOM 343 C ARG A 24 1.923 0.887 11.880 1.00 0.00 C ATOM 344 O ARG A 24 2.482 1.150 12.949 1.00 0.00 O ATOM 345 CB ARG A 24 0.947 -1.415 11.491 1.00 0.00 C ATOM 346 CG ARG A 24 1.925 -2.115 12.423 1.00 0.00 C ATOM 347 CD ARG A 24 3.357 -2.002 11.924 1.00 0.00 C ATOM 348 NE ARG A 24 3.553 -2.687 10.645 1.00 0.00 N ATOM 349 CZ ARG A 24 4.684 -2.633 9.945 1.00 0.00 C ATOM 350 NH1 ARG A 24 5.681 -1.857 10.350 1.00 0.00 N ATOM 351 NH2 ARG A 24 4.809 -3.337 8.829 1.00 0.00 N ATOM 0 H ARG A 24 -0.528 -0.022 10.126 1.00 0.00 H new ATOM 0 HA ARG A 24 0.216 0.078 12.857 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.011 -1.974 11.483 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.346 -1.448 10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.852 -1.681 13.420 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.653 -3.167 12.513 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.620 -0.950 11.815 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.033 -2.424 12.667 1.00 0.00 H new ATOM 0 HE ARG A 24 2.780 -3.236 10.269 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.582 -1.301 11.199 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.547 -1.817 9.812 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.038 -3.921 8.505 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.676 -3.295 8.294 1.00 0.00 H new ATOM 365 N ARG A 25 2.384 1.305 10.704 1.00 0.00 N ATOM 366 CA ARG A 25 3.593 2.116 10.607 1.00 0.00 C ATOM 367 C ARG A 25 3.354 3.505 11.192 1.00 0.00 C ATOM 368 O ARG A 25 4.065 3.941 12.098 1.00 0.00 O ATOM 369 CB ARG A 25 4.061 2.237 9.152 1.00 0.00 C ATOM 370 CG ARG A 25 4.449 0.913 8.512 1.00 0.00 C ATOM 371 CD ARG A 25 5.104 1.122 7.156 1.00 0.00 C ATOM 372 NE ARG A 25 5.330 -0.139 6.446 1.00 0.00 N ATOM 373 CZ ARG A 25 5.979 -0.236 5.284 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.550 0.836 4.749 1.00 0.00 N ATOM 375 NH2 ARG A 25 6.076 -1.410 4.672 1.00 0.00 N ATOM 0 H ARG A 25 1.941 1.097 9.809 1.00 0.00 H new ATOM 0 HA ARG A 25 4.375 1.618 11.181 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.266 2.694 8.563 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.916 2.912 9.112 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.133 0.376 9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.563 0.289 8.397 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.474 1.771 6.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.056 1.636 7.290 1.00 0.00 H new ATOM 0 HE ARG A 25 4.969 -0.996 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.493 1.736 5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.046 0.760 3.861 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.654 -2.239 5.090 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.572 -1.483 3.784 1.00 0.00 H new ATOM 389 N GLY A 26 2.343 4.193 10.681 1.00 0.00 N ATOM 390 CA GLY A 26 2.030 5.519 11.174 1.00 0.00 C ATOM 391 C GLY A 26 1.268 6.345 10.162 1.00 0.00 C ATOM 392 O GLY A 26 1.579 7.517 9.948 1.00 0.00 O ATOM 0 H GLY A 26 1.734 3.857 9.935 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.441 5.435 12.087 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.954 6.033 11.437 1.00 0.00 H new ATOM 396 N TYR A 27 0.275 5.737 9.534 1.00 0.00 N ATOM 397 CA TYR A 27 -0.529 6.423 8.535 1.00 0.00 C ATOM 398 C TYR A 27 -2.008 6.308 8.879 1.00 0.00 C ATOM 399 O TYR A 27 -2.418 5.385 9.585 1.00 0.00 O ATOM 400 CB TYR A 27 -0.278 5.849 7.136 1.00 0.00 C ATOM 401 CG TYR A 27 1.164 5.925 6.679 1.00 0.00 C ATOM 402 CD1 TYR A 27 2.094 4.972 7.077 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.594 6.950 5.847 1.00 0.00 C ATOM 404 CE1 TYR A 27 3.407 5.037 6.661 1.00 0.00 C ATOM 405 CE2 TYR A 27 2.909 7.021 5.427 1.00 0.00 C ATOM 406 CZ TYR A 27 3.810 6.062 5.836 1.00 0.00 C ATOM 407 OH TYR A 27 5.120 6.126 5.420 1.00 0.00 O ATOM 0 H TYR A 27 0.006 4.767 9.699 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.239 7.474 8.535 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.597 4.807 7.121 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.902 6.383 6.420 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.782 4.165 7.724 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.891 7.703 5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.115 4.287 6.981 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.229 7.825 4.781 1.00 0.00 H new ATOM 0 HH TYR A 27 5.242 6.908 4.842 1.00 0.00 H new ATOM 417 N LYS A 28 -2.794 7.250 8.380 1.00 0.00 N ATOM 418 CA LYS A 28 -4.231 7.275 8.625 1.00 0.00 C ATOM 419 C LYS A 28 -4.901 6.021 8.084 1.00 0.00 C ATOM 420 O LYS A 28 -5.678 5.370 8.782 1.00 0.00 O ATOM 421 CB LYS A 28 -4.852 8.507 7.975 1.00 0.00 C ATOM 422 CG LYS A 28 -4.366 9.815 8.563 1.00 0.00 C ATOM 423 CD LYS A 28 -4.915 10.998 7.792 1.00 0.00 C ATOM 424 CE LYS A 28 -4.581 12.314 8.471 1.00 0.00 C ATOM 425 NZ LYS A 28 -5.203 12.420 9.818 1.00 0.00 N ATOM 0 H LYS A 28 -2.457 8.016 7.796 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.388 7.313 9.703 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.631 8.494 6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.936 8.453 8.077 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.672 9.884 9.607 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.276 9.841 8.548 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.506 10.996 6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.997 10.901 7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.499 12.410 8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.923 13.140 7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.215 13.416 10.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.177 12.058 9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.652 11.861 10.500 1.00 0.00 H new ATOM 439 N GLY A 29 -4.588 5.681 6.844 1.00 0.00 N ATOM 440 CA GLY A 29 -5.163 4.503 6.234 1.00 0.00 C ATOM 441 C GLY A 29 -4.251 3.900 5.191 1.00 0.00 C ATOM 442 O GLY A 29 -3.035 4.048 5.271 1.00 0.00 O ATOM 0 H GLY A 29 -3.944 6.202 6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.372 3.761 7.005 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.117 4.762 5.775 1.00 0.00 H new ATOM 446 N GLY A 30 -4.836 3.236 4.208 1.00 0.00 N ATOM 447 CA GLY A 30 -4.059 2.617 3.151 1.00 0.00 C ATOM 448 C GLY A 30 -4.936 1.869 2.175 1.00 0.00 C ATOM 449 O GLY A 30 -6.009 1.390 2.546 1.00 0.00 O ATOM 0 H GLY A 30 -5.845 3.113 4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.494 3.383 2.619 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.333 1.931 3.587 1.00 0.00 H new ATOM 453 N HIS A 31 -4.496 1.775 0.927 1.00 0.00 N ATOM 454 CA HIS A 31 -5.267 1.084 -0.099 1.00 0.00 C ATOM 455 C HIS A 31 -4.398 0.748 -1.307 1.00 0.00 C ATOM 456 O HIS A 31 -3.546 1.541 -1.718 1.00 0.00 O ATOM 457 CB HIS A 31 -6.470 1.938 -0.540 1.00 0.00 C ATOM 458 CG HIS A 31 -6.118 3.116 -1.409 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.213 4.091 -1.041 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.557 3.463 -2.641 1.00 0.00 C ATOM 461 CE1 HIS A 31 -5.113 4.982 -2.008 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.917 4.625 -2.991 1.00 0.00 N ATOM 0 H HIS A 31 -3.612 2.167 0.601 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.633 0.152 0.332 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.172 1.302 -1.080 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.987 2.300 0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.701 4.118 -0.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.278 2.925 -3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.480 5.857 -1.997 1.00 0.00 H new ATOM 471 N CYS A 32 -4.631 -0.418 -1.883 1.00 0.00 N ATOM 472 CA CYS A 32 -3.897 -0.847 -3.055 1.00 0.00 C ATOM 473 C CYS A 32 -4.552 -0.275 -4.306 1.00 0.00 C ATOM 474 O CYS A 32 -5.741 -0.490 -4.548 1.00 0.00 O ATOM 475 CB CYS A 32 -3.852 -2.374 -3.129 1.00 0.00 C ATOM 476 SG CYS A 32 -2.836 -3.151 -1.829 1.00 0.00 S ATOM 0 H CYS A 32 -5.328 -1.087 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.873 -0.479 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.869 -2.761 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.464 -2.669 -4.104 1.00 0.00 H new ATOM 481 N GLY A 33 -3.783 0.458 -5.089 1.00 0.00 N ATOM 482 CA GLY A 33 -4.310 1.055 -6.293 1.00 0.00 C ATOM 483 C GLY A 33 -3.218 1.453 -7.257 1.00 0.00 C ATOM 484 O GLY A 33 -2.239 0.719 -7.427 1.00 0.00 O ATOM 0 H GLY A 33 -2.797 0.651 -4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.984 0.351 -6.781 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.901 1.933 -6.033 1.00 0.00 H new ATOM 488 N SER A 34 -3.390 2.613 -7.881 1.00 0.00 N ATOM 489 CA SER A 34 -2.431 3.137 -8.844 1.00 0.00 C ATOM 490 C SER A 34 -2.388 2.239 -10.087 1.00 0.00 C ATOM 491 O SER A 34 -3.397 1.627 -10.452 1.00 0.00 O ATOM 492 CB SER A 34 -1.046 3.261 -8.191 1.00 0.00 C ATOM 493 OG SER A 34 -0.129 3.964 -9.013 1.00 0.00 O ATOM 0 H SER A 34 -4.199 3.216 -7.733 1.00 0.00 H new ATOM 0 HA SER A 34 -2.743 4.132 -9.162 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.142 3.774 -7.234 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.654 2.266 -7.981 1.00 0.00 H new ATOM 0 HG SER A 34 0.738 4.022 -8.560 1.00 0.00 H new ATOM 499 N PHE A 35 -1.229 2.172 -10.735 1.00 0.00 N ATOM 500 CA PHE A 35 -1.053 1.367 -11.937 1.00 0.00 C ATOM 501 C PHE A 35 -1.423 -0.091 -11.688 1.00 0.00 C ATOM 502 O PHE A 35 -0.805 -0.761 -10.862 1.00 0.00 O ATOM 503 CB PHE A 35 0.399 1.462 -12.421 1.00 0.00 C ATOM 504 CG PHE A 35 0.694 0.621 -13.633 1.00 0.00 C ATOM 505 CD1 PHE A 35 -0.079 0.730 -14.778 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.746 -0.281 -13.622 1.00 0.00 C ATOM 507 CE1 PHE A 35 0.192 -0.045 -15.888 1.00 0.00 C ATOM 508 CE2 PHE A 35 2.021 -1.059 -14.730 1.00 0.00 C ATOM 509 CZ PHE A 35 1.244 -0.941 -15.865 1.00 0.00 C ATOM 0 H PHE A 35 -0.389 2.672 -10.443 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.720 1.758 -12.706 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.628 2.503 -12.649 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.062 1.159 -11.611 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.902 1.429 -14.802 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.358 -0.377 -12.737 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.418 0.049 -16.774 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.843 -1.759 -14.708 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.458 -1.547 -16.733 1.00 0.00 H new ATOM 519 N ALA A 36 -2.443 -0.557 -12.414 1.00 0.00 N ATOM 520 CA ALA A 36 -2.942 -1.932 -12.319 1.00 0.00 C ATOM 521 C ALA A 36 -3.261 -2.337 -10.881 1.00 0.00 C ATOM 522 O ALA A 36 -3.289 -3.525 -10.559 1.00 0.00 O ATOM 523 CB ALA A 36 -1.939 -2.900 -12.934 1.00 0.00 C ATOM 0 H ALA A 36 -2.950 0.014 -13.090 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.876 -1.976 -12.878 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.321 -3.918 -12.857 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.787 -2.648 -13.983 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.990 -2.828 -12.402 1.00 0.00 H new ATOM 529 N ASN A 37 -3.498 -1.344 -10.027 1.00 0.00 N ATOM 530 CA ASN A 37 -3.810 -1.569 -8.614 1.00 0.00 C ATOM 531 C ASN A 37 -2.744 -2.422 -7.922 1.00 0.00 C ATOM 532 O ASN A 37 -3.021 -3.083 -6.921 1.00 0.00 O ATOM 533 CB ASN A 37 -5.190 -2.221 -8.451 1.00 0.00 C ATOM 534 CG ASN A 37 -6.325 -1.265 -8.760 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.440 -0.201 -8.153 1.00 0.00 O ATOM 536 ND2 ASN A 37 -7.176 -1.638 -9.701 1.00 0.00 N ATOM 0 H ASN A 37 -3.480 -0.360 -10.293 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.822 -0.591 -8.134 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.259 -3.087 -9.110 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.296 -2.588 -7.430 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.962 -1.035 -9.946 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.047 -2.528 -10.182 1.00 0.00 H new ATOM 543 N VAL A 38 -1.520 -2.400 -8.443 1.00 0.00 N ATOM 544 CA VAL A 38 -0.438 -3.175 -7.850 1.00 0.00 C ATOM 545 C VAL A 38 0.492 -2.288 -7.031 1.00 0.00 C ATOM 546 O VAL A 38 1.694 -2.526 -6.956 1.00 0.00 O ATOM 547 CB VAL A 38 0.381 -3.952 -8.911 1.00 0.00 C ATOM 548 CG1 VAL A 38 -0.488 -4.989 -9.606 1.00 0.00 C ATOM 549 CG2 VAL A 38 1.007 -3.011 -9.930 1.00 0.00 C ATOM 0 H VAL A 38 -1.256 -1.859 -9.266 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.909 -3.904 -7.190 1.00 0.00 H new ATOM 0 HB VAL A 38 1.190 -4.467 -8.392 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.106 -5.524 -10.347 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.871 -5.696 -8.870 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.323 -4.492 -10.100 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.574 -3.590 -10.659 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.222 -2.453 -10.441 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.674 -2.315 -9.421 1.00 0.00 H new ATOM 559 N ASN A 39 -0.070 -1.271 -6.397 1.00 0.00 N ATOM 560 CA ASN A 39 0.714 -0.360 -5.571 1.00 0.00 C ATOM 561 C ASN A 39 -0.052 0.004 -4.309 1.00 0.00 C ATOM 562 O ASN A 39 -1.215 0.386 -4.371 1.00 0.00 O ATOM 563 CB ASN A 39 1.082 0.902 -6.354 1.00 0.00 C ATOM 564 CG ASN A 39 2.248 0.676 -7.296 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.345 0.323 -6.864 1.00 0.00 O ATOM 566 ND2 ASN A 39 2.023 0.879 -8.585 1.00 0.00 N ATOM 0 H ASN A 39 -1.066 -1.054 -6.437 1.00 0.00 H new ATOM 0 HA ASN A 39 1.636 -0.866 -5.285 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.216 1.238 -6.925 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.332 1.700 -5.655 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.774 0.743 -9.261 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.098 1.171 -8.901 1.00 0.00 H new ATOM 573 N CYS A 40 0.604 -0.128 -3.168 1.00 0.00 N ATOM 574 CA CYS A 40 -0.016 0.181 -1.887 1.00 0.00 C ATOM 575 C CYS A 40 0.234 1.629 -1.496 1.00 0.00 C ATOM 576 O CYS A 40 1.366 2.018 -1.197 1.00 0.00 O ATOM 577 CB CYS A 40 0.527 -0.758 -0.812 1.00 0.00 C ATOM 578 SG CYS A 40 0.244 -0.203 0.902 1.00 0.00 S ATOM 0 H CYS A 40 1.570 -0.448 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.093 0.038 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.070 -1.739 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.599 -0.883 -0.966 1.00 0.00 H new ATOM 583 N TRP A 41 -0.825 2.419 -1.487 1.00 0.00 N ATOM 584 CA TRP A 41 -0.717 3.816 -1.118 1.00 0.00 C ATOM 585 C TRP A 41 -1.435 4.071 0.192 1.00 0.00 C ATOM 586 O TRP A 41 -2.642 3.833 0.310 1.00 0.00 O ATOM 587 CB TRP A 41 -1.293 4.724 -2.207 1.00 0.00 C ATOM 588 CG TRP A 41 -0.517 4.697 -3.482 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.483 3.706 -4.418 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.356 5.717 -3.944 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.361 4.062 -5.444 1.00 0.00 N ATOM 592 CE2 TRP A 41 0.888 5.295 -5.173 1.00 0.00 C ATOM 593 CE3 TRP A 41 0.733 6.950 -3.433 1.00 0.00 C ATOM 594 CZ2 TRP A 41 1.784 6.072 -5.898 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.617 7.719 -4.145 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.138 7.283 -5.370 1.00 0.00 C ATOM 0 H TRP A 41 -1.768 2.116 -1.731 1.00 0.00 H new ATOM 0 HA TRP A 41 0.342 4.048 -1.001 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.321 4.425 -2.411 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.327 5.748 -1.834 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.036 2.780 -4.362 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.561 3.499 -6.271 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.337 7.298 -2.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.185 5.733 -6.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.918 8.680 -3.754 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.831 7.914 -5.907 1.00 0.00 H new ATOM 607 N CYS A 42 -0.697 4.556 1.173 1.00 0.00 N ATOM 608 CA CYS A 42 -1.275 4.846 2.466 1.00 0.00 C ATOM 609 C CYS A 42 -2.114 6.110 2.377 1.00 0.00 C ATOM 610 O CYS A 42 -1.627 7.157 1.932 1.00 0.00 O ATOM 611 CB CYS A 42 -0.184 5.006 3.520 1.00 0.00 C ATOM 612 SG CYS A 42 1.038 3.662 3.530 1.00 0.00 S ATOM 0 H CYS A 42 0.300 4.756 1.097 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.912 4.013 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.332 5.951 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.650 5.067 4.504 1.00 0.00 H new ATOM 617 N GLU A 43 -3.370 6.006 2.789 1.00 0.00 N ATOM 618 CA GLU A 43 -4.286 7.134 2.754 1.00 0.00 C ATOM 619 C GLU A 43 -3.761 8.252 3.646 1.00 0.00 C ATOM 620 O GLU A 43 -3.616 8.086 4.858 1.00 0.00 O ATOM 621 CB GLU A 43 -5.681 6.681 3.187 1.00 0.00 C ATOM 622 CG GLU A 43 -6.253 5.593 2.288 1.00 0.00 C ATOM 623 CD GLU A 43 -7.499 4.943 2.853 1.00 0.00 C ATOM 624 OE1 GLU A 43 -7.425 4.362 3.954 1.00 0.00 O ATOM 625 OE2 GLU A 43 -8.556 4.995 2.187 1.00 0.00 O ATOM 0 H GLU A 43 -3.778 5.145 3.153 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.357 7.520 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.637 6.313 4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.354 7.539 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.485 6.022 1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.494 4.828 2.127 1.00 0.00 H new ATOM 632 N THR A 44 -3.439 9.373 3.024 1.00 0.00 N ATOM 633 CA THR A 44 -2.889 10.520 3.727 1.00 0.00 C ATOM 634 C THR A 44 -3.993 11.350 4.382 1.00 0.00 C ATOM 635 O THR A 44 -5.181 11.011 4.200 1.00 0.00 O ATOM 636 CB THR A 44 -2.064 11.396 2.758 1.00 0.00 C ATOM 637 OG1 THR A 44 -1.349 12.413 3.470 1.00 0.00 O ATOM 638 CG2 THR A 44 -2.959 12.037 1.712 1.00 0.00 C ATOM 639 OXT THR A 44 -3.668 12.335 5.079 1.00 0.00 O ATOM 0 H THR A 44 -3.551 9.514 2.020 1.00 0.00 H new ATOM 0 HA THR A 44 -2.234 10.149 4.516 1.00 0.00 H new ATOM 0 HB THR A 44 -1.346 10.746 2.257 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.878 12.706 4.241 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.355 12.649 1.042 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.463 11.259 1.138 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.702 12.664 2.204 1.00 0.00 H new