USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 TYR OH : rot 111:sc= 2.24! USER MOD Set 1.2: A 16 SER OG : rot 57:sc= 1.43 USER MOD Single : A 1 ASP N :NH3+ 151:sc= 1.24 (180deg=0.336) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.449 USER MOD Single : A 13 ASN : amide:sc= -2.34 K(o=-2.3,f=-6.6!) USER MOD Single : A 15 THR OG1 : rot 96:sc= 1.26 USER MOD Single : A 19 ASN : amide:sc= -1.48 K(o=-1.5,f=-2.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.1 USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= 1.12 (180deg=-0.253) USER MOD Single : A 31 HIS : no HD1:sc= -8.96! C(o=-9!,f=-11!) USER MOD Single : A 39 ASN : amide:sc= -1.82 X(o=-1.8,f=-1.5) USER MOD Single : A 44 THR OG1 : rot 36:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.763 0.457 -0.250 1.00 0.00 N ATOM 2 CA ASP A 1 2.251 0.419 -1.653 1.00 0.00 C ATOM 3 C ASP A 1 2.793 -0.991 -1.898 1.00 0.00 C ATOM 4 O ASP A 1 3.111 -1.703 -0.962 1.00 0.00 O ATOM 5 CB ASP A 1 3.465 1.366 -1.904 1.00 0.00 C ATOM 6 CG ASP A 1 3.361 2.773 -1.323 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.465 2.957 -0.521 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.209 3.554 -1.722 1.00 0.00 O ATOM 0 H1 ASP A 1 1.847 1.425 0.121 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.767 0.161 -0.221 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.333 -0.188 0.333 1.00 0.00 H new ATOM 0 HA ASP A 1 1.422 0.717 -2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.357 0.893 -1.495 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.615 1.451 -2.980 1.00 0.00 H new ATOM 15 N LYS A 2 2.910 -1.334 -3.152 1.00 0.00 N ATOM 16 CA LYS A 2 3.421 -2.649 -3.539 1.00 0.00 C ATOM 17 C LYS A 2 4.896 -2.459 -3.935 1.00 0.00 C ATOM 18 O LYS A 2 5.223 -1.936 -4.984 1.00 0.00 O ATOM 19 CB LYS A 2 2.526 -3.117 -4.671 1.00 0.00 C ATOM 20 CG LYS A 2 1.235 -3.840 -4.148 1.00 0.00 C ATOM 21 CD LYS A 2 1.592 -5.171 -3.416 1.00 0.00 C ATOM 22 CE LYS A 2 0.298 -5.961 -3.066 1.00 0.00 C ATOM 23 NZ LYS A 2 0.638 -7.360 -2.625 1.00 0.00 N ATOM 0 H LYS A 2 2.662 -0.729 -3.935 1.00 0.00 H new ATOM 0 HA LYS A 2 3.401 -3.406 -2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.239 -2.261 -5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.084 -3.796 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.696 -3.181 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.568 -4.049 -4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.237 -5.780 -4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.151 -4.954 -2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.247 -5.446 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.360 -5.997 -3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.237 -7.874 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.138 -7.854 -3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.247 -7.320 -1.783 1.00 0.00 H new ATOM 37 N LEU A 3 5.742 -2.891 -3.034 1.00 0.00 N ATOM 38 CA LEU A 3 7.212 -2.788 -3.251 1.00 0.00 C ATOM 39 C LEU A 3 7.581 -3.557 -4.524 1.00 0.00 C ATOM 40 O LEU A 3 6.810 -4.373 -5.003 1.00 0.00 O ATOM 41 CB LEU A 3 7.933 -3.382 -1.983 1.00 0.00 C ATOM 42 CG LEU A 3 9.471 -3.033 -1.915 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.891 -3.051 -0.466 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.347 -4.090 -2.547 1.00 0.00 C ATOM 0 H LEU A 3 5.470 -3.315 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 3 7.527 -1.753 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.443 -3.005 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.813 -4.465 -1.980 1.00 0.00 H new ATOM 0 HG LEU A 3 9.590 -2.078 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.952 -2.812 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.313 -2.312 0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.712 -4.041 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.392 -3.791 -2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.201 -5.039 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.080 -4.203 -3.598 1.00 0.00 H new ATOM 56 N ILE A 4 8.748 -3.248 -5.020 1.00 0.00 N ATOM 57 CA ILE A 4 9.254 -3.927 -6.249 1.00 0.00 C ATOM 58 C ILE A 4 10.714 -4.332 -6.033 1.00 0.00 C ATOM 59 O ILE A 4 11.103 -5.431 -6.380 1.00 0.00 O ATOM 60 CB ILE A 4 9.116 -2.988 -7.488 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.827 -1.639 -7.270 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.643 -2.771 -7.729 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.650 -0.734 -8.466 1.00 0.00 C ATOM 0 H ILE A 4 9.378 -2.550 -4.624 1.00 0.00 H new ATOM 0 HA ILE A 4 8.660 -4.820 -6.442 1.00 0.00 H new ATOM 0 HB ILE A 4 9.591 -3.453 -8.352 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.428 -1.153 -6.380 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.889 -1.808 -7.092 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.508 -2.117 -8.591 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.161 -3.729 -7.922 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.195 -2.309 -6.849 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.162 0.211 -8.286 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.072 -1.212 -9.350 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.588 -0.547 -8.627 1.00 0.00 H new ATOM 75 N GLY A 5 11.468 -3.434 -5.454 1.00 0.00 N ATOM 76 CA GLY A 5 12.909 -3.704 -5.185 1.00 0.00 C ATOM 77 C GLY A 5 13.603 -2.436 -4.681 1.00 0.00 C ATOM 78 O GLY A 5 12.993 -1.605 -4.016 1.00 0.00 O ATOM 0 H GLY A 5 11.142 -2.516 -5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.005 -4.498 -4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.396 -4.056 -6.094 1.00 0.00 H new ATOM 82 N SER A 6 14.870 -2.329 -5.024 1.00 0.00 N ATOM 83 CA SER A 6 15.641 -1.132 -4.578 1.00 0.00 C ATOM 84 C SER A 6 15.663 -0.117 -5.702 1.00 0.00 C ATOM 85 O SER A 6 15.389 -0.403 -6.846 1.00 0.00 O ATOM 86 CB SER A 6 17.140 -1.386 -4.255 1.00 0.00 C ATOM 87 OG SER A 6 17.558 -0.140 -3.684 1.00 0.00 O ATOM 0 H SER A 6 15.389 -3.007 -5.582 1.00 0.00 H new ATOM 0 HA SER A 6 15.136 -0.809 -3.668 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.269 -2.214 -3.558 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.711 -1.632 -5.151 1.00 0.00 H new ATOM 0 HG SER A 6 18.505 -0.194 -3.439 1.00 0.00 H new ATOM 93 N CYS A 7 16.024 1.077 -5.326 1.00 0.00 N ATOM 94 CA CYS A 7 16.102 2.205 -6.283 1.00 0.00 C ATOM 95 C CYS A 7 17.478 2.845 -6.156 1.00 0.00 C ATOM 96 O CYS A 7 17.604 4.044 -5.985 1.00 0.00 O ATOM 97 CB CYS A 7 14.989 3.248 -5.966 1.00 0.00 C ATOM 98 SG CYS A 7 14.957 4.745 -6.989 1.00 0.00 S ATOM 0 H CYS A 7 16.274 1.320 -4.368 1.00 0.00 H new ATOM 0 HA CYS A 7 15.953 1.847 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.023 2.752 -6.059 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.094 3.551 -4.924 1.00 0.00 H new ATOM 103 N VAL A 8 18.483 2.002 -6.210 1.00 0.00 N ATOM 104 CA VAL A 8 19.880 2.517 -6.112 1.00 0.00 C ATOM 105 C VAL A 8 20.710 1.927 -7.270 1.00 0.00 C ATOM 106 O VAL A 8 20.837 0.722 -7.413 1.00 0.00 O ATOM 107 CB VAL A 8 20.455 2.114 -4.720 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.816 2.729 -4.499 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.530 2.538 -3.604 1.00 0.00 C ATOM 0 H VAL A 8 18.395 0.991 -6.317 1.00 0.00 H new ATOM 0 HA VAL A 8 19.912 3.603 -6.196 1.00 0.00 H new ATOM 0 HB VAL A 8 20.547 1.028 -4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.195 2.432 -3.521 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.501 2.384 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.736 3.815 -4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.957 2.244 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.403 3.620 -3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.561 2.057 -3.732 1.00 0.00 H new ATOM 119 N TRP A 9 21.264 2.815 -8.054 1.00 0.00 N ATOM 120 CA TRP A 9 22.097 2.416 -9.223 1.00 0.00 C ATOM 121 C TRP A 9 23.436 1.924 -8.676 1.00 0.00 C ATOM 122 O TRP A 9 24.345 2.704 -8.463 1.00 0.00 O ATOM 123 CB TRP A 9 22.312 3.653 -10.165 1.00 0.00 C ATOM 124 CG TRP A 9 21.887 3.365 -11.615 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.118 4.220 -12.350 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.184 2.271 -12.364 1.00 0.00 C ATOM 127 NE1 TRP A 9 20.996 3.586 -13.502 1.00 0.00 N ATOM 128 CE2 TRP A 9 21.594 2.413 -13.617 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.929 1.119 -12.097 1.00 0.00 C ATOM 130 CZ2 TRP A 9 21.736 1.432 -14.592 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.075 0.130 -13.072 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.478 0.287 -14.320 1.00 0.00 C ATOM 0 H TRP A 9 21.170 3.823 -7.928 1.00 0.00 H new ATOM 0 HA TRP A 9 21.611 1.631 -9.803 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.742 4.500 -9.784 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.363 3.942 -10.148 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.710 5.178 -12.061 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.461 3.986 -14.273 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.395 0.993 -11.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.271 1.559 -15.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 23.652 -0.758 -12.858 1.00 0.00 H new ATOM 0 HH2 TRP A 9 22.591 -0.478 -15.074 1.00 0.00 H new ATOM 143 N GLY A 10 23.503 0.638 -8.460 1.00 0.00 N ATOM 144 CA GLY A 10 24.749 0.016 -7.926 1.00 0.00 C ATOM 145 C GLY A 10 24.427 -0.898 -6.754 1.00 0.00 C ATOM 146 O GLY A 10 25.297 -1.598 -6.270 1.00 0.00 O ATOM 0 H GLY A 10 22.739 -0.015 -8.633 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.245 -0.552 -8.713 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.444 0.794 -7.608 1.00 0.00 H new ATOM 150 N ALA A 11 23.187 -0.876 -6.333 1.00 0.00 N ATOM 151 CA ALA A 11 22.769 -1.732 -5.191 1.00 0.00 C ATOM 152 C ALA A 11 22.152 -3.015 -5.745 1.00 0.00 C ATOM 153 O ALA A 11 22.038 -3.197 -6.945 1.00 0.00 O ATOM 154 CB ALA A 11 21.738 -1.019 -4.357 1.00 0.00 C ATOM 0 H ALA A 11 22.448 -0.299 -6.735 1.00 0.00 H new ATOM 0 HA ALA A 11 23.637 -1.957 -4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.440 -1.656 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.160 -0.091 -3.971 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.866 -0.793 -4.971 1.00 0.00 H new ATOM 160 N VAL A 12 21.764 -3.860 -4.826 1.00 0.00 N ATOM 161 CA VAL A 12 21.145 -5.167 -5.184 1.00 0.00 C ATOM 162 C VAL A 12 19.665 -4.921 -5.489 1.00 0.00 C ATOM 163 O VAL A 12 19.148 -3.858 -5.203 1.00 0.00 O ATOM 164 CB VAL A 12 21.284 -6.164 -3.990 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.092 -7.605 -4.402 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.622 -6.022 -3.301 1.00 0.00 C ATOM 0 H VAL A 12 21.853 -3.694 -3.823 1.00 0.00 H new ATOM 0 HA VAL A 12 21.643 -5.598 -6.052 1.00 0.00 H new ATOM 0 HB VAL A 12 20.486 -5.900 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.200 -8.250 -3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.096 -7.732 -4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.841 -7.873 -5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.683 -6.731 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.422 -6.225 -4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.727 -5.008 -2.916 1.00 0.00 H new ATOM 176 N ASN A 13 19.051 -5.940 -6.040 1.00 0.00 N ATOM 177 CA ASN A 13 17.613 -5.895 -6.433 1.00 0.00 C ATOM 178 C ASN A 13 17.323 -4.521 -7.038 1.00 0.00 C ATOM 179 O ASN A 13 16.225 -4.014 -6.916 1.00 0.00 O ATOM 180 CB ASN A 13 16.636 -6.143 -5.198 1.00 0.00 C ATOM 181 CG ASN A 13 17.043 -5.418 -3.920 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.658 -4.293 -3.681 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.824 -6.018 -3.063 1.00 0.00 N ATOM 0 H ASN A 13 19.507 -6.831 -6.239 1.00 0.00 H new ATOM 0 HA ASN A 13 17.432 -6.693 -7.153 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.630 -5.827 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.590 -7.213 -4.996 1.00 0.00 H new ATOM 0 HD21 ASN A 13 18.103 -5.541 -2.206 1.00 0.00 H new ATOM 0 HD22 ASN A 13 18.156 -6.964 -3.251 1.00 0.00 H new ATOM 190 N TYR A 14 18.340 -3.987 -7.677 1.00 0.00 N ATOM 191 CA TYR A 14 18.201 -2.659 -8.309 1.00 0.00 C ATOM 192 C TYR A 14 17.018 -2.675 -9.276 1.00 0.00 C ATOM 193 O TYR A 14 16.836 -3.625 -10.013 1.00 0.00 O ATOM 194 CB TYR A 14 19.534 -2.342 -9.015 1.00 0.00 C ATOM 195 CG TYR A 14 19.380 -1.081 -9.872 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.839 0.079 -9.353 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.781 -1.105 -11.189 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.702 1.193 -10.140 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.645 0.010 -11.976 1.00 0.00 C ATOM 200 CZ TYR A 14 19.104 1.159 -11.451 1.00 0.00 C ATOM 201 OH TYR A 14 18.962 2.273 -12.240 1.00 0.00 O ATOM 0 H TYR A 14 19.256 -4.424 -7.781 1.00 0.00 H new ATOM 0 HA TYR A 14 17.996 -1.880 -7.575 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.322 -2.197 -8.276 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.834 -3.183 -9.640 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.522 0.109 -8.321 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.205 -2.007 -11.605 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.278 2.097 -9.728 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.963 -0.015 -13.008 1.00 0.00 H new ATOM 0 HH TYR A 14 19.846 2.645 -12.443 1.00 0.00 H new ATOM 211 N THR A 15 16.255 -1.615 -9.231 1.00 0.00 N ATOM 212 CA THR A 15 15.079 -1.508 -10.113 1.00 0.00 C ATOM 213 C THR A 15 15.491 -0.922 -11.460 1.00 0.00 C ATOM 214 O THR A 15 15.548 -1.651 -12.430 1.00 0.00 O ATOM 215 CB THR A 15 14.044 -0.652 -9.332 1.00 0.00 C ATOM 216 OG1 THR A 15 13.578 -1.482 -8.276 1.00 0.00 O ATOM 217 CG2 THR A 15 12.782 -0.298 -10.074 1.00 0.00 C ATOM 0 H THR A 15 16.406 -0.818 -8.613 1.00 0.00 H new ATOM 0 HA THR A 15 14.630 -2.471 -10.357 1.00 0.00 H new ATOM 0 HB THR A 15 14.558 0.274 -9.072 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.090 -1.293 -7.462 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.137 0.300 -9.430 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.033 0.274 -10.967 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.261 -1.211 -10.363 1.00 0.00 H new ATOM 225 N SER A 16 15.765 0.356 -11.505 1.00 0.00 N ATOM 226 CA SER A 16 16.180 1.041 -12.768 1.00 0.00 C ATOM 227 C SER A 16 14.933 1.536 -13.485 1.00 0.00 C ATOM 228 O SER A 16 14.948 2.584 -14.105 1.00 0.00 O ATOM 229 CB SER A 16 16.946 0.098 -13.753 1.00 0.00 C ATOM 230 OG SER A 16 17.864 0.977 -14.395 1.00 0.00 O ATOM 0 H SER A 16 15.717 0.972 -10.694 1.00 0.00 H new ATOM 0 HA SER A 16 16.850 1.853 -12.485 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.460 -0.705 -13.224 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.271 -0.372 -14.468 1.00 0.00 H new ATOM 0 HG SER A 16 18.421 1.418 -13.720 1.00 0.00 H new ATOM 236 N ASP A 17 13.890 0.754 -13.408 1.00 0.00 N ATOM 237 CA ASP A 17 12.609 1.115 -14.048 1.00 0.00 C ATOM 238 C ASP A 17 11.455 0.784 -13.104 1.00 0.00 C ATOM 239 O ASP A 17 10.737 -0.169 -13.302 1.00 0.00 O ATOM 240 CB ASP A 17 12.544 0.342 -15.395 1.00 0.00 C ATOM 241 CG ASP A 17 12.759 -1.173 -15.259 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.917 -1.487 -15.061 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.795 -1.916 -15.361 1.00 0.00 O ATOM 0 H ASP A 17 13.880 -0.139 -12.915 1.00 0.00 H new ATOM 0 HA ASP A 17 12.531 2.183 -14.254 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.573 0.520 -15.858 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.298 0.746 -16.070 1.00 0.00 H new ATOM 248 N CYS A 18 11.315 1.592 -12.083 1.00 0.00 N ATOM 249 CA CYS A 18 10.231 1.389 -11.083 1.00 0.00 C ATOM 250 C CYS A 18 8.931 1.141 -11.852 1.00 0.00 C ATOM 251 O CYS A 18 8.335 0.085 -11.758 1.00 0.00 O ATOM 252 CB CYS A 18 10.259 2.666 -10.203 1.00 0.00 C ATOM 253 SG CYS A 18 10.045 2.539 -8.410 1.00 0.00 S ATOM 0 H CYS A 18 11.917 2.395 -11.901 1.00 0.00 H new ATOM 0 HA CYS A 18 10.343 0.526 -10.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.214 3.160 -10.381 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.481 3.333 -10.575 1.00 0.00 H new ATOM 258 N ASN A 19 8.524 2.125 -12.618 1.00 0.00 N ATOM 259 CA ASN A 19 7.275 1.992 -13.419 1.00 0.00 C ATOM 260 C ASN A 19 7.312 0.681 -14.197 1.00 0.00 C ATOM 261 O ASN A 19 6.277 0.124 -14.493 1.00 0.00 O ATOM 262 CB ASN A 19 7.132 3.128 -14.429 1.00 0.00 C ATOM 263 CG ASN A 19 5.627 3.381 -14.647 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.182 4.508 -14.634 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.787 2.408 -14.849 1.00 0.00 N ATOM 0 H ASN A 19 9.008 3.017 -12.720 1.00 0.00 H new ATOM 0 HA ASN A 19 6.434 2.021 -12.726 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.621 4.030 -14.061 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.615 2.865 -15.370 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.797 2.610 -14.989 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.119 1.444 -14.868 1.00 0.00 H new ATOM 272 N GLY A 20 8.500 0.239 -14.495 1.00 0.00 N ATOM 273 CA GLY A 20 8.672 -1.027 -15.252 1.00 0.00 C ATOM 274 C GLY A 20 8.412 -2.216 -14.336 1.00 0.00 C ATOM 275 O GLY A 20 7.437 -2.920 -14.504 1.00 0.00 O ATOM 0 H GLY A 20 9.370 0.708 -14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.985 -1.051 -16.098 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.682 -1.084 -15.659 1.00 0.00 H new ATOM 279 N GLU A 21 9.270 -2.412 -13.377 1.00 0.00 N ATOM 280 CA GLU A 21 9.137 -3.534 -12.409 1.00 0.00 C ATOM 281 C GLU A 21 7.713 -3.565 -11.849 1.00 0.00 C ATOM 282 O GLU A 21 7.192 -4.619 -11.536 1.00 0.00 O ATOM 283 CB GLU A 21 10.162 -3.331 -11.269 1.00 0.00 C ATOM 284 CG GLU A 21 10.476 -4.694 -10.597 1.00 0.00 C ATOM 285 CD GLU A 21 11.656 -4.712 -9.610 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.181 -3.666 -9.274 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.954 -5.839 -9.254 1.00 0.00 O ATOM 0 H GLU A 21 10.086 -1.820 -13.219 1.00 0.00 H new ATOM 0 HA GLU A 21 9.333 -4.484 -12.906 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.077 -2.890 -11.664 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.766 -2.634 -10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.583 -5.029 -10.069 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.675 -5.424 -11.381 1.00 0.00 H new ATOM 294 N CYS A 22 7.134 -2.399 -11.746 1.00 0.00 N ATOM 295 CA CYS A 22 5.757 -2.250 -11.221 1.00 0.00 C ATOM 296 C CYS A 22 4.783 -2.689 -12.302 1.00 0.00 C ATOM 297 O CYS A 22 3.829 -3.384 -12.001 1.00 0.00 O ATOM 298 CB CYS A 22 5.484 -0.778 -10.841 1.00 0.00 C ATOM 299 SG CYS A 22 6.001 -0.214 -9.196 1.00 0.00 S ATOM 0 H CYS A 22 7.577 -1.520 -12.014 1.00 0.00 H new ATOM 0 HA CYS A 22 5.635 -2.864 -10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.975 -0.145 -11.581 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.412 -0.603 -10.933 1.00 0.00 H new ATOM 304 N LEU A 23 5.041 -2.268 -13.516 1.00 0.00 N ATOM 305 CA LEU A 23 4.176 -2.629 -14.660 1.00 0.00 C ATOM 306 C LEU A 23 4.248 -4.137 -14.848 1.00 0.00 C ATOM 307 O LEU A 23 3.300 -4.757 -15.284 1.00 0.00 O ATOM 308 CB LEU A 23 4.690 -1.921 -15.912 1.00 0.00 C ATOM 309 CG LEU A 23 3.996 -0.553 -16.127 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.747 0.200 -17.199 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.579 -0.768 -16.604 1.00 0.00 C ATOM 0 H LEU A 23 5.836 -1.676 -13.758 1.00 0.00 H new ATOM 0 HA LEU A 23 3.144 -2.327 -14.479 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.767 -1.773 -15.829 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.521 -2.555 -16.783 1.00 0.00 H new ATOM 0 HG LEU A 23 3.988 0.004 -15.190 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.272 1.167 -17.365 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.779 0.352 -16.882 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.733 -0.375 -18.125 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.095 0.197 -16.754 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.591 -1.318 -17.545 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.027 -1.339 -15.858 1.00 0.00 H new ATOM 323 N LEU A 24 5.392 -4.676 -14.510 1.00 0.00 N ATOM 324 CA LEU A 24 5.636 -6.138 -14.624 1.00 0.00 C ATOM 325 C LEU A 24 4.681 -6.896 -13.692 1.00 0.00 C ATOM 326 O LEU A 24 4.293 -8.017 -13.940 1.00 0.00 O ATOM 327 CB LEU A 24 7.104 -6.349 -14.251 1.00 0.00 C ATOM 328 CG LEU A 24 7.943 -6.800 -15.463 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.400 -6.818 -15.066 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.540 -8.187 -15.906 1.00 0.00 C ATOM 0 H LEU A 24 6.185 -4.145 -14.151 1.00 0.00 H new ATOM 0 HA LEU A 24 5.448 -6.518 -15.628 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.514 -5.422 -13.850 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.175 -7.097 -13.461 1.00 0.00 H new ATOM 0 HG LEU A 24 7.776 -6.106 -16.286 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.005 -7.136 -15.915 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.705 -5.818 -14.757 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.543 -7.513 -14.239 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.145 -8.485 -16.762 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.697 -8.890 -15.088 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.487 -8.187 -16.187 1.00 0.00 H new ATOM 342 N ARG A 25 4.371 -6.235 -12.618 1.00 0.00 N ATOM 343 CA ARG A 25 3.441 -6.780 -11.580 1.00 0.00 C ATOM 344 C ARG A 25 1.996 -6.361 -11.879 1.00 0.00 C ATOM 345 O ARG A 25 1.088 -6.757 -11.169 1.00 0.00 O ATOM 346 CB ARG A 25 3.775 -6.236 -10.161 1.00 0.00 C ATOM 347 CG ARG A 25 4.736 -7.095 -9.273 1.00 0.00 C ATOM 348 CD ARG A 25 6.163 -6.528 -9.285 1.00 0.00 C ATOM 349 NE ARG A 25 6.747 -6.874 -10.602 1.00 0.00 N ATOM 350 CZ ARG A 25 7.867 -7.513 -10.670 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.875 -8.740 -10.248 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.883 -6.882 -11.145 1.00 0.00 N ATOM 0 H ARG A 25 4.734 -5.306 -12.404 1.00 0.00 H new ATOM 0 HA ARG A 25 3.557 -7.863 -11.606 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.215 -5.245 -10.274 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.838 -6.109 -9.619 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.362 -7.122 -8.250 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.748 -8.123 -9.635 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.152 -5.448 -9.138 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.755 -6.953 -8.475 1.00 0.00 H new ATOM 0 HE ARG A 25 6.262 -6.606 -11.459 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.020 -9.159 -9.883 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.736 -9.285 -10.282 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.785 -5.914 -11.450 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.786 -7.350 -11.216 1.00 0.00 H new ATOM 366 N GLY A 26 1.830 -5.570 -12.910 1.00 0.00 N ATOM 367 CA GLY A 26 0.468 -5.100 -13.291 1.00 0.00 C ATOM 368 C GLY A 26 0.087 -3.872 -12.468 1.00 0.00 C ATOM 369 O GLY A 26 -1.060 -3.456 -12.471 1.00 0.00 O ATOM 0 H GLY A 26 2.585 -5.230 -13.505 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.443 -4.857 -14.353 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.259 -5.896 -13.128 1.00 0.00 H new ATOM 373 N TYR A 27 1.076 -3.327 -11.797 1.00 0.00 N ATOM 374 CA TYR A 27 0.830 -2.131 -10.955 1.00 0.00 C ATOM 375 C TYR A 27 0.828 -0.877 -11.818 1.00 0.00 C ATOM 376 O TYR A 27 1.290 -0.873 -12.946 1.00 0.00 O ATOM 377 CB TYR A 27 1.924 -1.994 -9.891 1.00 0.00 C ATOM 378 CG TYR A 27 1.963 -3.175 -8.912 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.811 -3.782 -8.453 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.177 -3.636 -8.455 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.878 -4.821 -7.558 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.247 -4.674 -7.557 1.00 0.00 C ATOM 383 CZ TYR A 27 2.098 -5.278 -7.099 1.00 0.00 C ATOM 384 OH TYR A 27 2.188 -6.316 -6.196 1.00 0.00 O ATOM 0 H TYR A 27 2.039 -3.665 -11.802 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.139 -2.249 -10.470 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.892 -1.906 -10.383 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.766 -1.072 -9.332 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.151 -3.436 -8.801 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.088 -3.175 -8.807 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.032 -5.286 -7.209 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.210 -5.018 -7.208 1.00 0.00 H new ATOM 0 HH TYR A 27 3.130 -6.494 -5.995 1.00 0.00 H new ATOM 394 N LYS A 28 0.299 0.165 -11.236 1.00 0.00 N ATOM 395 CA LYS A 28 0.220 1.454 -11.955 1.00 0.00 C ATOM 396 C LYS A 28 1.513 2.222 -11.751 1.00 0.00 C ATOM 397 O LYS A 28 2.336 1.832 -10.941 1.00 0.00 O ATOM 398 CB LYS A 28 -0.975 2.243 -11.403 1.00 0.00 C ATOM 399 CG LYS A 28 -2.267 1.406 -11.647 1.00 0.00 C ATOM 400 CD LYS A 28 -2.883 0.848 -10.347 1.00 0.00 C ATOM 401 CE LYS A 28 -3.372 1.991 -9.422 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.314 1.422 -8.416 1.00 0.00 N ATOM 0 H LYS A 28 -0.081 0.172 -10.290 1.00 0.00 H new ATOM 0 HA LYS A 28 0.082 1.293 -13.024 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.843 2.437 -10.338 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.051 3.212 -11.896 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.005 2.028 -12.154 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.035 0.578 -12.316 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.718 0.191 -10.590 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.144 0.243 -9.822 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.525 2.462 -8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.867 2.765 -10.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.348 2.042 -7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.264 1.350 -8.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.988 0.476 -8.131 1.00 0.00 H new ATOM 416 N GLY A 29 1.640 3.273 -12.523 1.00 0.00 N ATOM 417 CA GLY A 29 2.844 4.150 -12.455 1.00 0.00 C ATOM 418 C GLY A 29 3.418 4.179 -11.042 1.00 0.00 C ATOM 419 O GLY A 29 2.901 4.894 -10.204 1.00 0.00 O ATOM 0 H GLY A 29 0.944 3.563 -13.210 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.601 3.790 -13.152 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.580 5.161 -12.765 1.00 0.00 H new ATOM 423 N GLY A 30 4.455 3.406 -10.829 1.00 0.00 N ATOM 424 CA GLY A 30 5.082 3.357 -9.489 1.00 0.00 C ATOM 425 C GLY A 30 6.003 4.549 -9.300 1.00 0.00 C ATOM 426 O GLY A 30 5.961 5.507 -10.054 1.00 0.00 O ATOM 0 H GLY A 30 4.889 2.809 -11.533 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.311 3.357 -8.718 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.645 2.431 -9.376 1.00 0.00 H new ATOM 430 N HIS A 31 6.817 4.445 -8.276 1.00 0.00 N ATOM 431 CA HIS A 31 7.769 5.546 -7.973 1.00 0.00 C ATOM 432 C HIS A 31 8.856 5.048 -7.011 1.00 0.00 C ATOM 433 O HIS A 31 8.773 3.966 -6.467 1.00 0.00 O ATOM 434 CB HIS A 31 7.040 6.690 -7.286 1.00 0.00 C ATOM 435 CG HIS A 31 6.665 6.159 -5.882 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.795 5.211 -5.648 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.146 6.532 -4.635 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.694 4.963 -4.377 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.517 5.770 -3.778 1.00 0.00 N ATOM 0 H HIS A 31 6.859 3.646 -7.643 1.00 0.00 H new ATOM 0 HA HIS A 31 8.210 5.881 -8.911 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.675 7.573 -7.215 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.151 6.981 -7.846 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.883 7.291 -4.418 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.052 4.230 -3.910 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.655 5.805 -2.768 1.00 0.00 H new ATOM 448 N CYS A 32 9.836 5.885 -6.807 1.00 0.00 N ATOM 449 CA CYS A 32 10.950 5.528 -5.890 1.00 0.00 C ATOM 450 C CYS A 32 10.695 6.247 -4.579 1.00 0.00 C ATOM 451 O CYS A 32 10.162 7.341 -4.587 1.00 0.00 O ATOM 452 CB CYS A 32 12.300 5.989 -6.459 1.00 0.00 C ATOM 453 SG CYS A 32 13.089 4.963 -7.723 1.00 0.00 S ATOM 0 H CYS A 32 9.911 6.806 -7.240 1.00 0.00 H new ATOM 0 HA CYS A 32 10.991 4.447 -5.759 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.162 6.986 -6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.997 6.086 -5.626 1.00 0.00 H new ATOM 458 N GLY A 33 11.105 5.607 -3.516 1.00 0.00 N ATOM 459 CA GLY A 33 10.920 6.167 -2.157 1.00 0.00 C ATOM 460 C GLY A 33 9.817 7.201 -2.099 1.00 0.00 C ATOM 461 O GLY A 33 8.697 6.905 -2.472 1.00 0.00 O ATOM 0 H GLY A 33 11.570 4.700 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.692 5.358 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.854 6.619 -1.824 1.00 0.00 H new ATOM 520 N VAL A 38 15.768 5.277 -0.527 1.00 0.00 N ATOM 521 CA VAL A 38 16.794 4.416 -1.170 1.00 0.00 C ATOM 522 C VAL A 38 16.139 3.091 -1.598 1.00 0.00 C ATOM 523 O VAL A 38 16.765 2.052 -1.519 1.00 0.00 O ATOM 524 CB VAL A 38 17.988 4.087 -0.167 1.00 0.00 C ATOM 525 CG1 VAL A 38 18.915 5.251 0.092 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.457 3.625 1.171 1.00 0.00 C ATOM 0 HA VAL A 38 17.197 4.951 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 38 18.557 3.302 -0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.699 4.944 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.365 5.574 -0.847 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.350 6.076 0.526 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.291 3.407 1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.839 4.410 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 38 16.857 2.725 1.033 1.00 0.00 H new ATOM 536 N ASN A 39 14.903 3.161 -2.026 1.00 0.00 N ATOM 537 CA ASN A 39 14.162 1.957 -2.467 1.00 0.00 C ATOM 538 C ASN A 39 13.094 2.338 -3.477 1.00 0.00 C ATOM 539 O ASN A 39 12.878 3.514 -3.723 1.00 0.00 O ATOM 540 CB ASN A 39 13.491 1.315 -1.268 1.00 0.00 C ATOM 541 CG ASN A 39 14.572 0.683 -0.411 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.150 -0.323 -0.755 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.893 1.240 0.713 1.00 0.00 N ATOM 0 H ASN A 39 14.370 4.029 -2.087 1.00 0.00 H new ATOM 0 HA ASN A 39 14.863 1.261 -2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.938 2.060 -0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.772 0.562 -1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.624 0.830 1.295 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.415 2.088 1.017 1.00 0.00 H new ATOM 550 N CYS A 40 12.455 1.332 -4.019 1.00 0.00 N ATOM 551 CA CYS A 40 11.388 1.598 -5.002 1.00 0.00 C ATOM 552 C CYS A 40 10.098 0.949 -4.488 1.00 0.00 C ATOM 553 O CYS A 40 10.123 -0.080 -3.829 1.00 0.00 O ATOM 554 CB CYS A 40 11.829 1.029 -6.365 1.00 0.00 C ATOM 555 SG CYS A 40 11.915 2.265 -7.690 1.00 0.00 S ATOM 0 H CYS A 40 12.632 0.348 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 40 11.204 2.665 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.808 0.563 -6.253 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.134 0.243 -6.661 1.00 0.00 H new ATOM 560 N TRP A 41 8.998 1.592 -4.808 1.00 0.00 N ATOM 561 CA TRP A 41 7.672 1.088 -4.380 1.00 0.00 C ATOM 562 C TRP A 41 6.661 1.434 -5.458 1.00 0.00 C ATOM 563 O TRP A 41 6.883 2.319 -6.271 1.00 0.00 O ATOM 564 CB TRP A 41 7.189 1.739 -3.068 1.00 0.00 C ATOM 565 CG TRP A 41 8.142 1.433 -1.908 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.385 1.966 -1.756 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.888 0.601 -0.875 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.805 1.416 -0.634 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.981 0.582 -0.021 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.770 -0.174 -0.579 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.956 -0.202 1.130 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.739 -0.961 0.567 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.834 -0.977 1.427 1.00 0.00 C ATOM 0 H TRP A 41 8.973 2.453 -5.354 1.00 0.00 H new ATOM 0 HA TRP A 41 7.763 0.014 -4.219 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.112 2.818 -3.202 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.190 1.376 -2.826 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.900 2.667 -2.396 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.728 1.625 -0.254 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.920 -0.164 -1.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.807 -0.210 1.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.867 -1.559 0.790 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.815 -1.586 2.319 1.00 0.00 H new ATOM 584 N CYS A 42 5.555 0.732 -5.434 1.00 0.00 N ATOM 585 CA CYS A 42 4.533 1.042 -6.461 1.00 0.00 C ATOM 586 C CYS A 42 3.542 2.033 -5.877 1.00 0.00 C ATOM 587 O CYS A 42 3.757 2.551 -4.799 1.00 0.00 O ATOM 588 CB CYS A 42 3.855 -0.253 -6.938 1.00 0.00 C ATOM 589 SG CYS A 42 5.005 -1.328 -7.829 1.00 0.00 S ATOM 0 H CYS A 42 5.327 -0.011 -4.774 1.00 0.00 H new ATOM 0 HA CYS A 42 4.994 1.497 -7.337 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.449 -0.788 -6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.014 -0.005 -7.586 1.00 0.00 H new ATOM 594 N GLU A 43 2.503 2.293 -6.616 1.00 0.00 N ATOM 595 CA GLU A 43 1.463 3.254 -6.176 1.00 0.00 C ATOM 596 C GLU A 43 0.086 2.783 -6.624 1.00 0.00 C ATOM 597 O GLU A 43 -0.490 3.281 -7.573 1.00 0.00 O ATOM 598 CB GLU A 43 1.851 4.653 -6.762 1.00 0.00 C ATOM 599 CG GLU A 43 2.624 5.462 -5.656 1.00 0.00 C ATOM 600 CD GLU A 43 3.631 6.473 -6.201 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.003 6.386 -7.357 1.00 0.00 O ATOM 602 OE2 GLU A 43 4.022 7.288 -5.387 1.00 0.00 O ATOM 0 H GLU A 43 2.329 1.869 -7.527 1.00 0.00 H new ATOM 0 HA GLU A 43 1.412 3.326 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.474 4.533 -7.648 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.957 5.195 -7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.899 5.988 -5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.148 4.759 -5.008 1.00 0.00 H new ATOM 609 N THR A 44 -0.381 1.812 -5.899 1.00 0.00 N ATOM 610 CA THR A 44 -1.695 1.203 -6.159 1.00 0.00 C ATOM 611 C THR A 44 -2.799 1.988 -5.410 1.00 0.00 C ATOM 612 O THR A 44 -3.549 2.648 -6.106 1.00 0.00 O ATOM 613 CB THR A 44 -1.523 -0.270 -5.691 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.132 -0.171 -4.323 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.288 -0.909 -6.284 1.00 0.00 C ATOM 616 OXT THR A 44 -2.836 1.887 -4.196 1.00 0.00 O ATOM 0 H THR A 44 0.119 1.405 -5.108 1.00 0.00 H new ATOM 0 HA THR A 44 -2.010 1.231 -7.202 1.00 0.00 H new ATOM 0 HB THR A 44 -2.431 -0.820 -5.937 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.600 0.580 -3.903 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.205 -1.937 -5.932 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.362 -0.903 -7.371 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.595 -0.348 -5.977 1.00 0.00 H new