USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 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 34 SER OG : rot -110:sc= -1.6! USER MOD Set 1.2: A 39 ASN :FLIP amide:sc=-0.00516 F(o=-2.8!,f=-1.6) USER MOD Set 2.1: A 6 SER OG : rot 79:sc= 0.865 USER MOD Set 2.2: A 13 ASN : amide:sc= 0.625 K(o=1.5,f=-2!) USER MOD Single : A 1 ASP N :NH3+ -129:sc= 0.136 (180deg=-0.0145) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 124:sc= 0.514 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 15:sc= -1.54! USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.000133 (180deg=-0.0866) USER MOD Single : A 31 HIS : no HD1:sc= -0.564 X(o=-0.56,f=-0.54) USER MOD Single : A 37 ASN : amide:sc= -0.236 K(o=-0.24,f=-1.6) USER MOD Single : A 44 THR OG1 : rot -158:sc= -2.3! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.580 11.719 -0.663 1.00 0.00 N ATOM 2 CA ASP A 1 0.537 10.496 0.169 1.00 0.00 C ATOM 3 C ASP A 1 1.904 9.833 0.205 1.00 0.00 C ATOM 4 O ASP A 1 2.896 10.435 -0.205 1.00 0.00 O ATOM 5 CB ASP A 1 -0.522 9.554 -0.409 1.00 0.00 C ATOM 6 CG ASP A 1 -1.924 10.077 -0.196 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.374 10.132 0.967 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.578 10.448 -1.190 1.00 0.00 O ATOM 0 H1 ASP A 1 0.175 12.515 -0.131 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.566 11.935 -0.912 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.029 11.567 -1.532 1.00 0.00 H new ATOM 0 HA ASP A 1 0.272 10.748 1.196 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.344 9.420 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.427 8.573 0.056 1.00 0.00 H new ATOM 15 N LYS A 2 1.965 8.604 0.701 1.00 0.00 N ATOM 16 CA LYS A 2 3.224 7.884 0.795 1.00 0.00 C ATOM 17 C LYS A 2 3.063 6.441 0.337 1.00 0.00 C ATOM 18 O LYS A 2 2.178 5.724 0.805 1.00 0.00 O ATOM 19 CB LYS A 2 3.733 7.926 2.241 1.00 0.00 C ATOM 20 CG LYS A 2 4.907 6.998 2.523 1.00 0.00 C ATOM 21 CD LYS A 2 6.157 7.410 1.764 1.00 0.00 C ATOM 22 CE LYS A 2 7.313 6.470 2.061 1.00 0.00 C ATOM 23 NZ LYS A 2 8.536 6.833 1.303 1.00 0.00 N ATOM 0 H LYS A 2 1.156 8.086 1.044 1.00 0.00 H new ATOM 0 HA LYS A 2 3.950 8.366 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.028 8.948 2.480 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.912 7.667 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.117 6.995 3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.636 5.978 2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.952 7.412 0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.433 8.428 2.038 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.530 6.489 3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.023 5.449 1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.299 6.166 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.338 6.790 0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.829 7.798 1.558 1.00 0.00 H new ATOM 37 N LEU A 3 3.934 6.026 -0.569 1.00 0.00 N ATOM 38 CA LEU A 3 3.921 4.670 -1.087 1.00 0.00 C ATOM 39 C LEU A 3 4.856 3.801 -0.255 1.00 0.00 C ATOM 40 O LEU A 3 6.058 4.063 -0.195 1.00 0.00 O ATOM 41 CB LEU A 3 4.375 4.666 -2.549 1.00 0.00 C ATOM 42 CG LEU A 3 4.356 3.300 -3.230 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.935 2.889 -3.554 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.210 3.315 -4.483 1.00 0.00 C ATOM 0 H LEU A 3 4.666 6.617 -0.963 1.00 0.00 H new ATOM 0 HA LEU A 3 2.908 4.272 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.736 5.345 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.388 5.066 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 3 4.776 2.566 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.940 1.913 -4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.353 2.834 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.487 3.624 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.183 2.332 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.823 4.061 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.238 3.563 -4.220 1.00 0.00 H new ATOM 56 N ILE A 4 4.317 2.782 0.397 1.00 0.00 N ATOM 57 CA ILE A 4 5.140 1.906 1.224 1.00 0.00 C ATOM 58 C ILE A 4 5.556 0.646 0.474 1.00 0.00 C ATOM 59 O ILE A 4 6.553 0.010 0.820 1.00 0.00 O ATOM 60 CB ILE A 4 4.443 1.509 2.540 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.103 0.822 2.264 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.255 2.734 3.423 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.484 0.188 3.492 1.00 0.00 C ATOM 0 H ILE A 4 3.326 2.541 0.372 1.00 0.00 H new ATOM 0 HA ILE A 4 6.030 2.485 1.469 1.00 0.00 H new ATOM 0 HB ILE A 4 5.078 0.796 3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.407 1.553 1.853 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.247 0.055 1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.762 2.442 4.350 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.227 3.171 3.651 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.641 3.468 2.901 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.537 -0.280 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.161 -0.567 3.892 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.308 0.954 4.247 1.00 0.00 H new ATOM 75 N GLY A 5 4.799 0.280 -0.549 1.00 0.00 N ATOM 76 CA GLY A 5 5.134 -0.905 -1.304 1.00 0.00 C ATOM 77 C GLY A 5 4.118 -1.231 -2.374 1.00 0.00 C ATOM 78 O GLY A 5 3.431 -0.342 -2.884 1.00 0.00 O ATOM 0 H GLY A 5 3.967 0.778 -0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.111 -0.769 -1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.220 -1.751 -0.622 1.00 0.00 H new ATOM 82 N SER A 6 4.031 -2.507 -2.718 1.00 0.00 N ATOM 83 CA SER A 6 3.112 -2.961 -3.744 1.00 0.00 C ATOM 84 C SER A 6 2.329 -4.185 -3.280 1.00 0.00 C ATOM 85 O SER A 6 2.878 -5.093 -2.659 1.00 0.00 O ATOM 86 CB SER A 6 3.890 -3.299 -5.019 1.00 0.00 C ATOM 87 OG SER A 6 4.821 -2.277 -5.335 1.00 0.00 O ATOM 0 H SER A 6 4.591 -3.249 -2.297 1.00 0.00 H new ATOM 0 HA SER A 6 2.402 -2.159 -3.946 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.415 -4.245 -4.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.195 -3.431 -5.848 1.00 0.00 H new ATOM 0 HG SER A 6 5.613 -2.368 -4.765 1.00 0.00 H new ATOM 93 N CYS A 7 1.044 -4.205 -3.602 1.00 0.00 N ATOM 94 CA CYS A 7 0.166 -5.312 -3.244 1.00 0.00 C ATOM 95 C CYS A 7 0.204 -6.390 -4.326 1.00 0.00 C ATOM 96 O CYS A 7 -0.821 -6.978 -4.678 1.00 0.00 O ATOM 97 CB CYS A 7 -1.264 -4.803 -3.062 1.00 0.00 C ATOM 98 SG CYS A 7 -1.394 -3.324 -2.007 1.00 0.00 S ATOM 0 H CYS A 7 0.580 -3.457 -4.118 1.00 0.00 H new ATOM 0 HA CYS A 7 0.512 -5.747 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.686 -4.577 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.870 -5.599 -2.630 1.00 0.00 H new ATOM 103 N VAL A 8 1.395 -6.639 -4.851 1.00 0.00 N ATOM 104 CA VAL A 8 1.595 -7.636 -5.893 1.00 0.00 C ATOM 105 C VAL A 8 2.841 -8.450 -5.572 1.00 0.00 C ATOM 106 O VAL A 8 3.894 -7.885 -5.275 1.00 0.00 O ATOM 107 CB VAL A 8 1.750 -6.971 -7.283 1.00 0.00 C ATOM 108 CG1 VAL A 8 1.969 -8.004 -8.375 1.00 0.00 C ATOM 109 CG2 VAL A 8 0.534 -6.122 -7.610 1.00 0.00 C ATOM 0 H VAL A 8 2.248 -6.157 -4.568 1.00 0.00 H new ATOM 0 HA VAL A 8 0.720 -8.285 -5.925 1.00 0.00 H new ATOM 0 HB VAL A 8 2.631 -6.330 -7.240 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.073 -7.501 -9.336 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.875 -8.572 -8.162 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.116 -8.682 -8.411 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.663 -5.664 -8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.357 -6.750 -7.617 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.422 -5.342 -6.857 1.00 0.00 H new ATOM 119 N TRP A 9 2.716 -9.769 -5.605 1.00 0.00 N ATOM 120 CA TRP A 9 3.839 -10.637 -5.294 1.00 0.00 C ATOM 121 C TRP A 9 4.919 -10.527 -6.364 1.00 0.00 C ATOM 122 O TRP A 9 4.637 -10.598 -7.562 1.00 0.00 O ATOM 123 CB TRP A 9 3.379 -12.089 -5.139 1.00 0.00 C ATOM 124 CG TRP A 9 4.464 -13.011 -4.668 1.00 0.00 C ATOM 125 CD1 TRP A 9 4.808 -14.214 -5.214 1.00 0.00 C ATOM 126 CD2 TRP A 9 5.348 -12.808 -3.555 1.00 0.00 C ATOM 127 NE1 TRP A 9 5.852 -14.768 -4.515 1.00 0.00 N ATOM 128 CE2 TRP A 9 6.201 -13.924 -3.493 1.00 0.00 C ATOM 129 CE3 TRP A 9 5.504 -11.790 -2.606 1.00 0.00 C ATOM 130 CZ2 TRP A 9 7.192 -14.050 -2.525 1.00 0.00 C ATOM 131 CZ3 TRP A 9 6.488 -11.919 -1.646 1.00 0.00 C ATOM 132 CH2 TRP A 9 7.322 -13.041 -1.612 1.00 0.00 C ATOM 0 H TRP A 9 1.853 -10.258 -5.843 1.00 0.00 H new ATOM 0 HA TRP A 9 4.264 -10.312 -4.344 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.549 -12.126 -4.433 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.999 -12.446 -6.096 1.00 0.00 H new ATOM 0 HD1 TRP A 9 4.329 -14.664 -6.071 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.296 -15.663 -4.723 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.866 -10.919 -2.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.837 -14.916 -2.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.616 -11.140 -0.909 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.084 -13.112 -0.850 1.00 0.00 H new ATOM 143 N GLY A 10 6.150 -10.338 -5.918 1.00 0.00 N ATOM 144 CA GLY A 10 7.265 -10.205 -6.827 1.00 0.00 C ATOM 145 C GLY A 10 8.136 -9.034 -6.446 1.00 0.00 C ATOM 146 O GLY A 10 9.359 -9.143 -6.394 1.00 0.00 O ATOM 0 H GLY A 10 6.398 -10.274 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.856 -11.121 -6.819 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.896 -10.073 -7.844 1.00 0.00 H new ATOM 150 N ALA A 11 7.489 -7.915 -6.158 1.00 0.00 N ATOM 151 CA ALA A 11 8.186 -6.707 -5.755 1.00 0.00 C ATOM 152 C ALA A 11 8.767 -6.876 -4.359 1.00 0.00 C ATOM 153 O ALA A 11 8.113 -7.435 -3.475 1.00 0.00 O ATOM 154 CB ALA A 11 7.236 -5.519 -5.793 1.00 0.00 C ATOM 0 H ALA A 11 6.474 -7.820 -6.197 1.00 0.00 H new ATOM 0 HA ALA A 11 9.004 -6.523 -6.451 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.768 -4.618 -5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.854 -5.391 -6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.404 -5.696 -5.111 1.00 0.00 H new ATOM 160 N VAL A 12 9.989 -6.394 -4.157 1.00 0.00 N ATOM 161 CA VAL A 12 10.659 -6.487 -2.857 1.00 0.00 C ATOM 162 C VAL A 12 10.085 -5.469 -1.867 1.00 0.00 C ATOM 163 O VAL A 12 10.816 -4.825 -1.108 1.00 0.00 O ATOM 164 CB VAL A 12 12.184 -6.283 -2.988 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.812 -7.438 -3.750 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.501 -4.958 -3.670 1.00 0.00 C ATOM 0 H VAL A 12 10.541 -5.932 -4.879 1.00 0.00 H new ATOM 0 HA VAL A 12 10.477 -7.492 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 12 12.609 -6.257 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.887 -7.278 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.624 -8.370 -3.217 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.376 -7.496 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.582 -4.839 -3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.060 -4.947 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.088 -4.138 -3.082 1.00 0.00 H new ATOM 176 N ASN A 13 8.770 -5.337 -1.890 1.00 0.00 N ATOM 177 CA ASN A 13 8.051 -4.416 -1.026 1.00 0.00 C ATOM 178 C ASN A 13 6.577 -4.799 -1.005 1.00 0.00 C ATOM 179 O ASN A 13 5.695 -3.942 -0.944 1.00 0.00 O ATOM 180 CB ASN A 13 8.226 -2.969 -1.519 1.00 0.00 C ATOM 181 CG ASN A 13 7.889 -2.794 -2.994 1.00 0.00 C ATOM 182 OD1 ASN A 13 6.759 -3.018 -3.422 1.00 0.00 O ATOM 183 ND2 ASN A 13 8.870 -2.388 -3.783 1.00 0.00 N ATOM 0 H ASN A 13 8.166 -5.871 -2.515 1.00 0.00 H new ATOM 0 HA ASN A 13 8.454 -4.478 -0.015 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.590 -2.311 -0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.256 -2.656 -1.348 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.700 -2.252 -4.779 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.797 -2.211 -3.395 1.00 0.00 H new ATOM 190 N TYR A 14 6.323 -6.100 -1.057 1.00 0.00 N ATOM 191 CA TYR A 14 4.965 -6.619 -1.052 1.00 0.00 C ATOM 192 C TYR A 14 4.257 -6.295 0.255 1.00 0.00 C ATOM 193 O TYR A 14 4.747 -6.620 1.338 1.00 0.00 O ATOM 194 CB TYR A 14 4.970 -8.136 -1.266 1.00 0.00 C ATOM 195 CG TYR A 14 3.587 -8.750 -1.266 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.640 -8.361 -2.200 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.230 -9.718 -0.335 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.377 -8.915 -2.211 1.00 0.00 C ATOM 199 CE2 TYR A 14 1.967 -10.279 -0.340 1.00 0.00 C ATOM 200 CZ TYR A 14 1.044 -9.873 -1.280 1.00 0.00 C ATOM 201 OH TYR A 14 -0.216 -10.427 -1.289 1.00 0.00 O ATOM 0 H TYR A 14 7.046 -6.818 -1.103 1.00 0.00 H new ATOM 0 HA TYR A 14 4.426 -6.139 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.458 -8.360 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.566 -8.604 -0.483 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.896 -7.610 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.951 -10.037 0.404 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.652 -8.599 -2.947 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.704 -11.032 0.389 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.288 -11.087 -0.568 1.00 0.00 H new ATOM 211 N THR A 15 3.103 -5.670 0.148 1.00 0.00 N ATOM 212 CA THR A 15 2.317 -5.320 1.310 1.00 0.00 C ATOM 213 C THR A 15 1.261 -6.389 1.567 1.00 0.00 C ATOM 214 O THR A 15 0.465 -6.709 0.685 1.00 0.00 O ATOM 215 CB THR A 15 1.651 -3.946 1.128 1.00 0.00 C ATOM 216 OG1 THR A 15 1.134 -3.829 -0.204 1.00 0.00 O ATOM 217 CG2 THR A 15 2.646 -2.828 1.387 1.00 0.00 C ATOM 0 H THR A 15 2.687 -5.392 -0.741 1.00 0.00 H new ATOM 0 HA THR A 15 2.983 -5.263 2.171 1.00 0.00 H new ATOM 0 HB THR A 15 0.835 -3.861 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.178 -3.617 -0.166 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.154 -1.865 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.022 -2.904 2.407 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.477 -2.911 0.687 1.00 0.00 H new ATOM 225 N SER A 16 1.272 -6.954 2.764 1.00 0.00 N ATOM 226 CA SER A 16 0.325 -7.998 3.122 1.00 0.00 C ATOM 227 C SER A 16 -1.082 -7.421 3.277 1.00 0.00 C ATOM 228 O SER A 16 -2.031 -7.890 2.651 1.00 0.00 O ATOM 229 CB SER A 16 0.780 -8.675 4.413 1.00 0.00 C ATOM 230 OG SER A 16 2.136 -9.085 4.314 1.00 0.00 O ATOM 0 H SER A 16 1.928 -6.707 3.505 1.00 0.00 H new ATOM 0 HA SER A 16 0.292 -8.740 2.324 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.663 -7.988 5.251 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.148 -9.539 4.619 1.00 0.00 H new ATOM 0 HG SER A 16 2.410 -9.515 5.151 1.00 0.00 H new ATOM 236 N ASN A 17 -1.204 -6.392 4.099 1.00 0.00 N ATOM 237 CA ASN A 17 -2.482 -5.730 4.329 1.00 0.00 C ATOM 238 C ASN A 17 -2.284 -4.229 4.206 1.00 0.00 C ATOM 239 O ASN A 17 -2.204 -3.534 5.209 1.00 0.00 O ATOM 240 CB ASN A 17 -3.046 -6.074 5.717 1.00 0.00 C ATOM 241 CG ASN A 17 -3.521 -7.514 5.836 1.00 0.00 C ATOM 242 OD1 ASN A 17 -2.737 -8.458 5.723 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.812 -7.691 6.071 1.00 0.00 N ATOM 0 H ASN A 17 -0.426 -5.992 4.624 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.199 -6.077 3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.279 -5.889 6.469 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.878 -5.405 5.939 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.189 -8.634 6.165 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.430 -6.884 6.158 1.00 0.00 H new ATOM 250 N CYS A 18 -2.162 -3.767 2.962 1.00 0.00 N ATOM 251 CA CYS A 18 -1.915 -2.355 2.620 1.00 0.00 C ATOM 252 C CYS A 18 -2.465 -1.352 3.642 1.00 0.00 C ATOM 253 O CYS A 18 -1.701 -0.587 4.233 1.00 0.00 O ATOM 254 CB CYS A 18 -2.505 -2.059 1.238 1.00 0.00 C ATOM 255 SG CYS A 18 -2.218 -0.364 0.630 1.00 0.00 S ATOM 0 H CYS A 18 -2.233 -4.371 2.143 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.833 -2.223 2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.084 -2.763 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.579 -2.241 1.271 1.00 0.00 H new ATOM 260 N ARG A 19 -3.777 -1.344 3.848 1.00 0.00 N ATOM 261 CA ARG A 19 -4.389 -0.407 4.786 1.00 0.00 C ATOM 262 C ARG A 19 -3.890 -0.624 6.214 1.00 0.00 C ATOM 263 O ARG A 19 -3.516 0.329 6.900 1.00 0.00 O ATOM 264 CB ARG A 19 -5.916 -0.516 4.735 1.00 0.00 C ATOM 265 CG ARG A 19 -6.619 0.560 5.544 1.00 0.00 C ATOM 266 CD ARG A 19 -8.090 0.676 5.178 1.00 0.00 C ATOM 267 NE ARG A 19 -8.684 1.893 5.726 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.040 2.051 6.999 1.00 0.00 C ATOM 269 NH1 ARG A 19 -9.076 1.012 7.823 1.00 0.00 N ATOM 270 NH2 ARG A 19 -9.409 3.246 7.431 1.00 0.00 N ATOM 0 H ARG A 19 -4.434 -1.970 3.383 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.094 0.597 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.244 -0.454 3.697 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.217 -1.496 5.106 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.526 0.334 6.606 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.127 1.518 5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.197 0.674 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.629 -0.194 5.553 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.836 2.675 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.830 0.082 7.483 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.350 1.143 8.797 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.420 4.039 6.790 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.683 3.374 8.405 1.00 0.00 H new ATOM 284 N ALA A 20 -3.886 -1.874 6.652 1.00 0.00 N ATOM 285 CA ALA A 20 -3.439 -2.222 7.996 1.00 0.00 C ATOM 286 C ALA A 20 -1.967 -1.869 8.215 1.00 0.00 C ATOM 287 O ALA A 20 -1.600 -1.371 9.280 1.00 0.00 O ATOM 288 CB ALA A 20 -3.677 -3.699 8.262 1.00 0.00 C ATOM 0 H ALA A 20 -4.189 -2.671 6.093 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.024 -1.633 8.703 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.339 -3.947 9.268 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.741 -3.918 8.172 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.122 -4.293 7.536 1.00 0.00 H new ATOM 294 N GLU A 21 -1.133 -2.126 7.210 1.00 0.00 N ATOM 295 CA GLU A 21 0.298 -1.836 7.295 1.00 0.00 C ATOM 296 C GLU A 21 0.526 -0.352 7.541 1.00 0.00 C ATOM 297 O GLU A 21 1.264 0.032 8.451 1.00 0.00 O ATOM 298 CB GLU A 21 1.015 -2.246 6.003 1.00 0.00 C ATOM 299 CG GLU A 21 0.787 -3.692 5.591 1.00 0.00 C ATOM 300 CD GLU A 21 1.333 -4.689 6.588 1.00 0.00 C ATOM 301 OE1 GLU A 21 2.569 -4.748 6.758 1.00 0.00 O ATOM 302 OE2 GLU A 21 0.533 -5.424 7.190 1.00 0.00 O ATOM 0 H GLU A 21 -1.425 -2.536 6.323 1.00 0.00 H new ATOM 0 HA GLU A 21 0.705 -2.410 8.127 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.683 -1.594 5.195 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.085 -2.081 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.282 -3.863 5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.254 -3.865 4.621 1.00 0.00 H new ATOM 309 N CYS A 22 -0.116 0.481 6.732 1.00 0.00 N ATOM 310 CA CYS A 22 0.017 1.923 6.863 1.00 0.00 C ATOM 311 C CYS A 22 -0.475 2.386 8.229 1.00 0.00 C ATOM 312 O CYS A 22 0.194 3.170 8.905 1.00 0.00 O ATOM 313 CB CYS A 22 -0.757 2.633 5.757 1.00 0.00 C ATOM 314 SG CYS A 22 -0.337 2.077 4.078 1.00 0.00 S ATOM 0 H CYS A 22 -0.734 0.181 5.978 1.00 0.00 H new ATOM 0 HA CYS A 22 1.073 2.178 6.770 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.824 2.482 5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.572 3.705 5.830 1.00 0.00 H new ATOM 319 N LYS A 23 -1.634 1.881 8.641 1.00 0.00 N ATOM 320 CA LYS A 23 -2.208 2.228 9.939 1.00 0.00 C ATOM 321 C LYS A 23 -1.261 1.833 11.063 1.00 0.00 C ATOM 322 O LYS A 23 -1.077 2.575 12.027 1.00 0.00 O ATOM 323 CB LYS A 23 -3.553 1.534 10.134 1.00 0.00 C ATOM 324 CG LYS A 23 -4.661 2.073 9.245 1.00 0.00 C ATOM 325 CD LYS A 23 -5.906 1.209 9.336 1.00 0.00 C ATOM 326 CE LYS A 23 -6.407 1.103 10.766 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.433 0.040 10.916 1.00 0.00 N ATOM 0 H LYS A 23 -2.196 1.229 8.094 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.360 3.307 9.964 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.432 0.468 9.940 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.855 1.636 11.176 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.902 3.095 9.538 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.316 2.111 8.212 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.689 1.630 8.705 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.688 0.213 8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.568 0.894 11.430 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.828 2.060 11.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.749 -0.000 11.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.245 0.252 10.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.025 -0.877 10.646 1.00 0.00 H new ATOM 341 N ARG A 24 -0.656 0.663 10.914 1.00 0.00 N ATOM 342 CA ARG A 24 0.291 0.140 11.889 1.00 0.00 C ATOM 343 C ARG A 24 1.490 1.070 12.037 1.00 0.00 C ATOM 344 O ARG A 24 1.932 1.363 13.147 1.00 0.00 O ATOM 345 CB ARG A 24 0.762 -1.252 11.450 1.00 0.00 C ATOM 346 CG ARG A 24 1.977 -1.764 12.206 1.00 0.00 C ATOM 347 CD ARG A 24 2.543 -3.016 11.564 1.00 0.00 C ATOM 348 NE ARG A 24 1.623 -4.148 11.634 1.00 0.00 N ATOM 349 CZ ARG A 24 1.781 -5.266 10.929 1.00 0.00 C ATOM 350 NH1 ARG A 24 2.803 -5.376 10.090 1.00 0.00 N ATOM 351 NH2 ARG A 24 0.922 -6.269 11.065 1.00 0.00 N ATOM 0 H ARG A 24 -0.808 0.049 10.114 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.208 0.071 12.856 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.058 -1.959 11.580 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.994 -1.226 10.385 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.743 -0.989 12.233 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.702 -1.976 13.239 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.780 -2.809 10.520 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.478 -3.282 12.057 1.00 0.00 H new ATOM 0 HE ARG A 24 0.817 -4.078 12.256 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.464 -4.606 9.987 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.928 -6.231 9.548 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.138 -6.185 11.711 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.046 -7.124 10.523 1.00 0.00 H new ATOM 365 N ARG A 25 2.019 1.515 10.905 1.00 0.00 N ATOM 366 CA ARG A 25 3.180 2.396 10.897 1.00 0.00 C ATOM 367 C ARG A 25 2.828 3.787 11.414 1.00 0.00 C ATOM 368 O ARG A 25 3.467 4.286 12.342 1.00 0.00 O ATOM 369 CB ARG A 25 3.768 2.478 9.488 1.00 0.00 C ATOM 370 CG ARG A 25 4.117 1.116 8.914 1.00 0.00 C ATOM 371 CD ARG A 25 4.783 1.222 7.555 1.00 0.00 C ATOM 372 NE ARG A 25 4.885 -0.082 6.901 1.00 0.00 N ATOM 373 CZ ARG A 25 5.556 -0.305 5.775 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.290 0.655 5.229 1.00 0.00 N ATOM 375 NH2 ARG A 25 5.518 -1.507 5.215 1.00 0.00 N ATOM 0 H ARG A 25 1.662 1.280 9.979 1.00 0.00 H new ATOM 0 HA ARG A 25 3.928 1.976 11.569 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.053 2.972 8.830 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.664 3.098 9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.780 0.592 9.602 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.211 0.517 8.827 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.214 1.903 6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.779 1.651 7.670 1.00 0.00 H new ATOM 0 HE ARG A 25 4.410 -0.872 7.337 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.343 1.572 5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.802 0.477 4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.976 -2.255 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.031 -1.684 4.351 1.00 0.00 H new ATOM 389 N GLY A 26 1.817 4.411 10.826 1.00 0.00 N ATOM 390 CA GLY A 26 1.418 5.736 11.268 1.00 0.00 C ATOM 391 C GLY A 26 0.659 6.510 10.210 1.00 0.00 C ATOM 392 O GLY A 26 0.918 7.695 9.994 1.00 0.00 O ATOM 0 H GLY A 26 1.268 4.029 10.056 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.796 5.644 12.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.306 6.300 11.556 1.00 0.00 H new ATOM 396 N TYR A 27 -0.280 5.850 9.550 1.00 0.00 N ATOM 397 CA TYR A 27 -1.079 6.490 8.512 1.00 0.00 C ATOM 398 C TYR A 27 -2.556 6.224 8.746 1.00 0.00 C ATOM 399 O TYR A 27 -2.919 5.256 9.414 1.00 0.00 O ATOM 400 CB TYR A 27 -0.675 5.996 7.119 1.00 0.00 C ATOM 401 CG TYR A 27 0.747 6.339 6.733 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.815 5.564 7.169 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.017 7.436 5.928 1.00 0.00 C ATOM 404 CE1 TYR A 27 3.112 5.876 6.815 1.00 0.00 C ATOM 405 CE2 TYR A 27 2.311 7.755 5.570 1.00 0.00 C ATOM 406 CZ TYR A 27 3.355 6.972 6.016 1.00 0.00 C ATOM 407 OH TYR A 27 4.646 7.293 5.666 1.00 0.00 O ATOM 0 H TYR A 27 -0.509 4.870 9.714 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.895 7.563 8.561 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.801 4.914 7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.354 6.424 6.382 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.627 4.704 7.795 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.201 8.050 5.576 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.932 5.265 7.162 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.505 8.613 4.944 1.00 0.00 H new ATOM 0 HH TYR A 27 5.235 6.533 5.855 1.00 0.00 H new ATOM 417 N LYS A 28 -3.399 7.093 8.205 1.00 0.00 N ATOM 418 CA LYS A 28 -4.846 6.969 8.356 1.00 0.00 C ATOM 419 C LYS A 28 -5.355 5.668 7.743 1.00 0.00 C ATOM 420 O LYS A 28 -6.220 4.998 8.309 1.00 0.00 O ATOM 421 CB LYS A 28 -5.549 8.158 7.699 1.00 0.00 C ATOM 422 CG LYS A 28 -5.120 9.506 8.255 1.00 0.00 C ATOM 423 CD LYS A 28 -5.767 10.649 7.494 1.00 0.00 C ATOM 424 CE LYS A 28 -5.304 12.001 8.011 1.00 0.00 C ATOM 425 NZ LYS A 28 -5.736 12.241 9.414 1.00 0.00 N ATOM 0 H LYS A 28 -3.104 7.898 7.653 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.072 6.958 9.422 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.352 8.138 6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.626 8.048 7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.390 9.569 9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.035 9.597 8.198 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.527 10.563 6.434 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.851 10.577 7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.217 12.058 7.952 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.700 12.789 7.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.534 13.227 9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.757 12.062 9.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.219 11.601 10.051 1.00 0.00 H new ATOM 439 N GLY A 29 -4.814 5.317 6.588 1.00 0.00 N ATOM 440 CA GLY A 29 -5.220 4.101 5.915 1.00 0.00 C ATOM 441 C GLY A 29 -4.307 3.769 4.758 1.00 0.00 C ATOM 442 O GLY A 29 -3.144 4.164 4.758 1.00 0.00 O ATOM 0 H GLY A 29 -4.097 5.855 6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.221 3.275 6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.242 4.210 5.552 1.00 0.00 H new ATOM 446 N GLY A 30 -4.830 3.062 3.769 1.00 0.00 N ATOM 447 CA GLY A 30 -4.036 2.691 2.612 1.00 0.00 C ATOM 448 C GLY A 30 -4.876 1.994 1.567 1.00 0.00 C ATOM 449 O GLY A 30 -5.914 1.418 1.893 1.00 0.00 O ATOM 0 H GLY A 30 -5.796 2.736 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.581 3.582 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.222 2.036 2.922 1.00 0.00 H new ATOM 453 N HIS A 31 -4.450 2.046 0.313 1.00 0.00 N ATOM 454 CA HIS A 31 -5.204 1.412 -0.763 1.00 0.00 C ATOM 455 C HIS A 31 -4.302 0.977 -1.909 1.00 0.00 C ATOM 456 O HIS A 31 -3.408 1.716 -2.331 1.00 0.00 O ATOM 457 CB HIS A 31 -6.288 2.360 -1.304 1.00 0.00 C ATOM 458 CG HIS A 31 -5.754 3.598 -1.975 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.070 4.589 -1.304 1.00 0.00 N ATOM 460 CD2 HIS A 31 -5.797 3.992 -3.271 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.718 5.532 -2.153 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.143 5.196 -3.354 1.00 0.00 N ATOM 0 H HIS A 31 -3.595 2.516 0.016 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.673 0.525 -0.337 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.908 1.815 -2.016 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.936 2.659 -0.480 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.260 3.458 -4.087 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.172 6.431 -1.906 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.008 5.741 -4.206 1.00 0.00 H new ATOM 471 N CYS A 32 -4.569 -0.209 -2.429 1.00 0.00 N ATOM 472 CA CYS A 32 -3.824 -0.738 -3.552 1.00 0.00 C ATOM 473 C CYS A 32 -4.490 -0.264 -4.837 1.00 0.00 C ATOM 474 O CYS A 32 -5.693 -0.460 -5.017 1.00 0.00 O ATOM 475 CB CYS A 32 -3.811 -2.267 -3.513 1.00 0.00 C ATOM 476 SG CYS A 32 -3.390 -2.981 -1.889 1.00 0.00 S ATOM 0 H CYS A 32 -5.304 -0.827 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.794 -0.385 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.793 -2.633 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.096 -2.630 -4.251 1.00 0.00 H new ATOM 481 N GLY A 33 -3.736 0.369 -5.719 1.00 0.00 N ATOM 482 CA GLY A 33 -4.328 0.855 -6.946 1.00 0.00 C ATOM 483 C GLY A 33 -3.321 1.066 -8.051 1.00 0.00 C ATOM 484 O GLY A 33 -2.490 0.192 -8.313 1.00 0.00 O ATOM 0 H GLY A 33 -2.739 0.554 -5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.084 0.145 -7.283 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.841 1.796 -6.746 1.00 0.00 H new ATOM 488 N SER A 34 -3.422 2.222 -8.703 1.00 0.00 N ATOM 489 CA SER A 34 -2.554 2.591 -9.815 1.00 0.00 C ATOM 490 C SER A 34 -2.890 1.734 -11.034 1.00 0.00 C ATOM 491 O SER A 34 -4.066 1.452 -11.272 1.00 0.00 O ATOM 492 CB SER A 34 -1.084 2.455 -9.421 1.00 0.00 C ATOM 493 OG SER A 34 -0.795 3.217 -8.259 1.00 0.00 O ATOM 0 H SER A 34 -4.115 2.934 -8.471 1.00 0.00 H new ATOM 0 HA SER A 34 -2.724 3.636 -10.073 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.848 1.406 -9.240 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.451 2.787 -10.244 1.00 0.00 H new ATOM 0 HG SER A 34 -0.230 3.980 -8.500 1.00 0.00 H new ATOM 499 N PHE A 35 -1.881 1.322 -11.799 1.00 0.00 N ATOM 500 CA PHE A 35 -2.115 0.496 -12.979 1.00 0.00 C ATOM 501 C PHE A 35 -2.756 -0.826 -12.572 1.00 0.00 C ATOM 502 O PHE A 35 -2.079 -1.721 -12.055 1.00 0.00 O ATOM 503 CB PHE A 35 -0.802 0.248 -13.732 1.00 0.00 C ATOM 504 CG PHE A 35 -0.959 -0.586 -14.974 1.00 0.00 C ATOM 505 CD1 PHE A 35 -2.020 -0.374 -15.842 1.00 0.00 C ATOM 506 CD2 PHE A 35 -0.044 -1.582 -15.273 1.00 0.00 C ATOM 507 CE1 PHE A 35 -2.165 -1.142 -16.980 1.00 0.00 C ATOM 508 CE2 PHE A 35 -0.183 -2.352 -16.411 1.00 0.00 C ATOM 509 CZ PHE A 35 -1.245 -2.131 -17.265 1.00 0.00 C ATOM 0 H PHE A 35 -0.901 1.545 -11.624 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.796 1.024 -13.647 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.364 1.208 -14.004 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.098 -0.245 -13.062 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.741 0.401 -15.625 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.788 -1.759 -14.608 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.997 -0.969 -17.646 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.538 -3.125 -16.632 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.356 -2.732 -18.156 1.00 0.00 H new ATOM 519 N ALA A 36 -4.072 -0.911 -12.791 1.00 0.00 N ATOM 520 CA ALA A 36 -4.882 -2.080 -12.445 1.00 0.00 C ATOM 521 C ALA A 36 -4.982 -2.239 -10.931 1.00 0.00 C ATOM 522 O ALA A 36 -6.042 -2.017 -10.341 1.00 0.00 O ATOM 523 CB ALA A 36 -4.325 -3.347 -13.080 1.00 0.00 C ATOM 0 H ALA A 36 -4.611 -0.158 -13.220 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.884 -1.919 -12.843 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.949 -4.197 -12.804 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.319 -3.238 -14.165 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.307 -3.514 -12.727 1.00 0.00 H new ATOM 529 N ASN A 37 -3.862 -2.592 -10.322 1.00 0.00 N ATOM 530 CA ASN A 37 -3.751 -2.770 -8.881 1.00 0.00 C ATOM 531 C ASN A 37 -2.347 -3.250 -8.563 1.00 0.00 C ATOM 532 O ASN A 37 -1.968 -4.364 -8.935 1.00 0.00 O ATOM 533 CB ASN A 37 -4.780 -3.787 -8.362 1.00 0.00 C ATOM 534 CG ASN A 37 -4.791 -3.903 -6.845 1.00 0.00 C ATOM 535 OD1 ASN A 37 -3.805 -4.305 -6.228 1.00 0.00 O ATOM 536 ND2 ASN A 37 -5.912 -3.547 -6.235 1.00 0.00 N ATOM 0 H ASN A 37 -2.990 -2.766 -10.822 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.951 -1.818 -8.389 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.773 -3.498 -8.706 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.566 -4.765 -8.794 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.979 -3.601 -5.219 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.708 -3.219 -6.782 1.00 0.00 H new ATOM 543 N VAL A 38 -1.568 -2.415 -7.895 1.00 0.00 N ATOM 544 CA VAL A 38 -0.204 -2.774 -7.549 1.00 0.00 C ATOM 545 C VAL A 38 0.372 -1.860 -6.470 1.00 0.00 C ATOM 546 O VAL A 38 0.794 -2.337 -5.427 1.00 0.00 O ATOM 547 CB VAL A 38 0.728 -2.789 -8.798 1.00 0.00 C ATOM 548 CG1 VAL A 38 0.542 -1.539 -9.650 1.00 0.00 C ATOM 549 CG2 VAL A 38 2.187 -2.940 -8.387 1.00 0.00 C ATOM 0 H VAL A 38 -1.856 -1.488 -7.583 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.248 -3.786 -7.146 1.00 0.00 H new ATOM 0 HB VAL A 38 0.447 -3.651 -9.403 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.208 -1.584 -10.512 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.491 -1.482 -9.992 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.776 -0.656 -9.056 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.817 -2.948 -9.277 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.473 -2.105 -7.747 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.317 -3.875 -7.843 1.00 0.00 H new ATOM 559 N ASN A 39 0.397 -0.561 -6.711 1.00 0.00 N ATOM 560 CA ASN A 39 0.952 0.369 -5.733 1.00 0.00 C ATOM 561 C ASN A 39 0.035 0.544 -4.527 1.00 0.00 C ATOM 562 O ASN A 39 -1.169 0.758 -4.672 1.00 0.00 O ATOM 563 CB ASN A 39 1.235 1.730 -6.371 1.00 0.00 C ATOM 564 CG ASN A 39 2.293 1.666 -7.456 1.00 0.00 C ATOM 565 OD1 ASN A 39 1.960 2.173 -8.630 1.00 0.00 O flip ATOM 566 ND2 ASN A 39 3.405 1.188 -7.235 1.00 0.00 N flip ATOM 0 H ASN A 39 0.045 -0.126 -7.564 1.00 0.00 H new ATOM 0 HA ASN A 39 1.890 -0.063 -5.384 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.312 2.126 -6.794 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.557 2.428 -5.598 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.622 0.806 -6.314 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.110 1.173 -7.972 1.00 0.00 H new ATOM 573 N CYS A 40 0.626 0.464 -3.342 1.00 0.00 N ATOM 574 CA CYS A 40 -0.103 0.630 -2.090 1.00 0.00 C ATOM 575 C CYS A 40 0.191 2.003 -1.497 1.00 0.00 C ATOM 576 O CYS A 40 1.267 2.229 -0.932 1.00 0.00 O ATOM 577 CB CYS A 40 0.295 -0.476 -1.101 1.00 0.00 C ATOM 578 SG CYS A 40 -0.198 -0.176 0.631 1.00 0.00 S ATOM 0 H CYS A 40 1.622 0.283 -3.221 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.173 0.555 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.148 -1.415 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.377 -0.604 -1.138 1.00 0.00 H new ATOM 583 N TRP A 41 -0.753 2.924 -1.637 1.00 0.00 N ATOM 584 CA TRP A 41 -0.571 4.271 -1.116 1.00 0.00 C ATOM 585 C TRP A 41 -1.275 4.437 0.218 1.00 0.00 C ATOM 586 O TRP A 41 -2.466 4.141 0.348 1.00 0.00 O ATOM 587 CB TRP A 41 -1.075 5.327 -2.101 1.00 0.00 C ATOM 588 CG TRP A 41 -0.305 5.362 -3.379 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.405 4.505 -4.438 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.706 6.302 -3.717 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.483 4.870 -5.421 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.180 5.971 -4.998 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.251 7.396 -3.055 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.181 6.702 -5.628 1.00 0.00 C ATOM 595 CZ3 TRP A 41 2.239 8.120 -3.676 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.700 7.772 -4.952 1.00 0.00 C ATOM 0 H TRP A 41 -1.646 2.765 -2.103 1.00 0.00 H new ATOM 0 HA TRP A 41 0.500 4.417 -0.973 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.125 5.134 -2.323 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.024 6.308 -1.628 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.082 3.665 -4.494 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.603 4.399 -6.318 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.904 7.672 -2.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.535 6.435 -6.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.668 8.973 -3.171 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.481 8.360 -5.411 1.00 0.00 H new ATOM 607 N CYS A 42 -0.529 4.909 1.199 1.00 0.00 N ATOM 608 CA CYS A 42 -1.059 5.126 2.529 1.00 0.00 C ATOM 609 C CYS A 42 -1.704 6.497 2.631 1.00 0.00 C ATOM 610 O CYS A 42 -1.109 7.501 2.227 1.00 0.00 O ATOM 611 CB CYS A 42 0.055 5.009 3.561 1.00 0.00 C ATOM 612 SG CYS A 42 0.999 3.463 3.458 1.00 0.00 S ATOM 0 H CYS A 42 0.456 5.151 1.096 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.815 4.366 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.739 5.849 3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.377 5.093 4.558 1.00 0.00 H new ATOM 617 N GLU A 43 -2.910 6.537 3.182 1.00 0.00 N ATOM 618 CA GLU A 43 -3.632 7.788 3.355 1.00 0.00 C ATOM 619 C GLU A 43 -2.888 8.681 4.336 1.00 0.00 C ATOM 620 O GLU A 43 -2.908 8.440 5.546 1.00 0.00 O ATOM 621 CB GLU A 43 -5.046 7.522 3.871 1.00 0.00 C ATOM 622 CG GLU A 43 -5.883 6.659 2.946 1.00 0.00 C ATOM 623 CD GLU A 43 -6.185 7.343 1.634 1.00 0.00 C ATOM 624 OE1 GLU A 43 -6.798 8.427 1.649 1.00 0.00 O ATOM 625 OE2 GLU A 43 -5.814 6.792 0.580 1.00 0.00 O ATOM 0 H GLU A 43 -3.409 5.713 3.518 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.700 8.288 2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.982 7.038 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.553 8.475 4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.358 5.724 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.819 6.402 3.442 1.00 0.00 H new ATOM 632 N THR A 44 -2.221 9.693 3.813 1.00 0.00 N ATOM 633 CA THR A 44 -1.462 10.607 4.644 1.00 0.00 C ATOM 634 C THR A 44 -2.363 11.708 5.195 1.00 0.00 C ATOM 635 O THR A 44 -3.158 12.274 4.412 1.00 0.00 O ATOM 636 CB THR A 44 -0.298 11.223 3.851 1.00 0.00 C ATOM 637 OG1 THR A 44 0.401 10.182 3.154 1.00 0.00 O ATOM 638 CG2 THR A 44 0.666 11.954 4.773 1.00 0.00 C ATOM 639 OXT THR A 44 -2.283 11.995 6.409 1.00 0.00 O ATOM 0 H THR A 44 -2.190 9.902 2.815 1.00 0.00 H new ATOM 0 HA THR A 44 -1.052 10.041 5.481 1.00 0.00 H new ATOM 0 HB THR A 44 -0.704 11.944 3.141 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.310 10.482 2.943 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.479 12.380 4.185 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.137 12.753 5.293 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.073 11.254 5.502 1.00 0.00 H new