USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 275 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 Single : A 1 ASP N :NH3+ -137:sc= 1.34 (180deg=-0.632) USER MOD Single : A 2 LYS NZ :NH3+ 168:sc= 0.582 (180deg=0.489) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.66! K(o=-1.7!,f=-0.017) USER MOD Single : A 14 TYR OH : rot 113:sc= 1.63 USER MOD Single : A 15 THR OG1 : rot -138:sc= 1.41 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.19) USER MOD Single : A 19 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.056) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 1.01 K(o=1,f=-5.3!) USER MOD Single : A 39 ASN : amide:sc= -3.18! K(o=-3.2!,f=-0.82) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.844 -3.160 -4.622 1.00 0.00 N ATOM 2 CA ASP A 1 5.524 -2.713 -4.118 1.00 0.00 C ATOM 3 C ASP A 1 4.550 -2.501 -5.265 1.00 0.00 C ATOM 4 O ASP A 1 4.887 -1.888 -6.279 1.00 0.00 O ATOM 5 CB ASP A 1 5.698 -1.421 -3.318 1.00 0.00 C ATOM 6 CG ASP A 1 6.409 -1.652 -1.998 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.700 -2.822 -1.668 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.681 -0.666 -1.284 1.00 0.00 O ATOM 0 H1 ASP A 1 7.205 -3.926 -4.019 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.744 -3.506 -5.598 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.511 -2.362 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 1 5.112 -3.487 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.263 -0.702 -3.911 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.720 -0.979 -3.129 1.00 0.00 H new ATOM 15 N LYS A 2 3.345 -3.024 -5.099 1.00 0.00 N ATOM 16 CA LYS A 2 2.307 -2.915 -6.111 1.00 0.00 C ATOM 17 C LYS A 2 1.354 -1.771 -5.769 1.00 0.00 C ATOM 18 O LYS A 2 0.801 -1.727 -4.671 1.00 0.00 O ATOM 19 CB LYS A 2 1.550 -4.249 -6.200 1.00 0.00 C ATOM 20 CG LYS A 2 0.710 -4.429 -7.457 1.00 0.00 C ATOM 21 CD LYS A 2 -0.659 -3.782 -7.335 1.00 0.00 C ATOM 22 CE LYS A 2 -1.493 -4.015 -8.585 1.00 0.00 C ATOM 23 NZ LYS A 2 -2.798 -3.306 -8.529 1.00 0.00 N ATOM 0 H LYS A 2 3.060 -3.534 -4.263 1.00 0.00 H new ATOM 0 HA LYS A 2 2.759 -2.697 -7.079 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.272 -5.064 -6.144 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.899 -4.339 -5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.238 -3.999 -8.308 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.589 -5.493 -7.661 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.179 -4.187 -6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.544 -2.711 -7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.936 -3.679 -9.459 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.667 -5.084 -8.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.242 -3.322 -9.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.421 -3.779 -7.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.645 -2.320 -8.235 1.00 0.00 H new ATOM 37 N LEU A 3 1.164 -0.853 -6.709 1.00 0.00 N ATOM 38 CA LEU A 3 0.272 0.281 -6.503 1.00 0.00 C ATOM 39 C LEU A 3 -1.175 -0.185 -6.644 1.00 0.00 C ATOM 40 O LEU A 3 -1.545 -0.772 -7.662 1.00 0.00 O ATOM 41 CB LEU A 3 0.587 1.381 -7.527 1.00 0.00 C ATOM 42 CG LEU A 3 0.160 2.806 -7.150 1.00 0.00 C ATOM 43 CD1 LEU A 3 0.778 3.806 -8.114 1.00 0.00 C ATOM 44 CD2 LEU A 3 -1.354 2.952 -7.155 1.00 0.00 C ATOM 0 H LEU A 3 1.617 -0.872 -7.623 1.00 0.00 H new ATOM 0 HA LEU A 3 0.417 0.689 -5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.662 1.383 -7.707 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.107 1.118 -8.469 1.00 0.00 H new ATOM 0 HG LEU A 3 0.516 3.006 -6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.470 4.815 -7.839 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.865 3.733 -8.067 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.443 3.588 -9.128 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.622 3.973 -6.884 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.738 2.728 -8.150 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.789 2.259 -6.434 1.00 0.00 H new ATOM 56 N ILE A 4 -1.991 0.052 -5.627 1.00 0.00 N ATOM 57 CA ILE A 4 -3.383 -0.376 -5.676 1.00 0.00 C ATOM 58 C ILE A 4 -4.353 0.806 -5.642 1.00 0.00 C ATOM 59 O ILE A 4 -5.417 0.756 -6.262 1.00 0.00 O ATOM 60 CB ILE A 4 -3.727 -1.364 -4.541 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.586 -0.702 -3.168 1.00 0.00 C ATOM 62 CG2 ILE A 4 -2.834 -2.592 -4.631 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.105 -1.554 -2.031 1.00 0.00 C ATOM 0 H ILE A 4 -1.719 0.532 -4.769 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.501 -0.890 -6.630 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.767 -1.670 -4.659 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.535 -0.473 -2.990 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.122 0.247 -3.174 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.084 -3.283 -3.826 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.987 -3.083 -5.592 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.791 -2.291 -4.539 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.973 -1.023 -1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.164 -1.761 -2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.552 -2.493 -1.998 1.00 0.00 H new ATOM 75 N GLY A 5 -3.998 1.864 -4.924 1.00 0.00 N ATOM 76 CA GLY A 5 -4.876 3.018 -4.845 1.00 0.00 C ATOM 77 C GLY A 5 -4.198 4.239 -4.262 1.00 0.00 C ATOM 78 O GLY A 5 -3.048 4.531 -4.587 1.00 0.00 O ATOM 0 H GLY A 5 -3.127 1.945 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.245 3.256 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.744 2.766 -4.236 1.00 0.00 H new ATOM 82 N SER A 6 -4.906 4.954 -3.400 1.00 0.00 N ATOM 83 CA SER A 6 -4.376 6.155 -2.776 1.00 0.00 C ATOM 84 C SER A 6 -4.569 6.099 -1.261 1.00 0.00 C ATOM 85 O SER A 6 -5.502 5.464 -0.767 1.00 0.00 O ATOM 86 CB SER A 6 -5.077 7.389 -3.356 1.00 0.00 C ATOM 87 OG SER A 6 -4.393 8.580 -3.011 1.00 0.00 O ATOM 0 H SER A 6 -5.857 4.719 -3.116 1.00 0.00 H new ATOM 0 HA SER A 6 -3.308 6.220 -2.983 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.134 7.301 -4.441 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.101 7.435 -2.986 1.00 0.00 H new ATOM 0 HG SER A 6 -4.862 9.350 -3.396 1.00 0.00 H new ATOM 93 N CYS A 7 -3.681 6.753 -0.527 1.00 0.00 N ATOM 94 CA CYS A 7 -3.756 6.768 0.927 1.00 0.00 C ATOM 95 C CYS A 7 -4.126 8.163 1.434 1.00 0.00 C ATOM 96 O CYS A 7 -3.470 8.717 2.318 1.00 0.00 O ATOM 97 CB CYS A 7 -2.425 6.311 1.529 1.00 0.00 C ATOM 98 SG CYS A 7 -2.442 6.120 3.344 1.00 0.00 S ATOM 0 H CYS A 7 -2.899 7.281 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.536 6.075 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.145 5.359 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.652 7.031 1.259 1.00 0.00 H new ATOM 103 N VAL A 8 -5.181 8.730 0.870 1.00 0.00 N ATOM 104 CA VAL A 8 -5.635 10.052 1.271 1.00 0.00 C ATOM 105 C VAL A 8 -7.067 9.980 1.782 1.00 0.00 C ATOM 106 O VAL A 8 -7.936 9.409 1.124 1.00 0.00 O ATOM 107 CB VAL A 8 -5.569 11.061 0.104 1.00 0.00 C ATOM 108 CG1 VAL A 8 -5.954 12.457 0.573 1.00 0.00 C ATOM 109 CG2 VAL A 8 -4.185 11.070 -0.520 1.00 0.00 C ATOM 0 H VAL A 8 -5.738 8.296 0.134 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.969 10.396 2.062 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.285 10.747 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.900 13.151 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.971 12.441 0.966 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.267 12.780 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.160 11.788 -1.340 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.449 11.353 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.951 10.076 -0.901 1.00 0.00 H new ATOM 119 N TRP A 9 -7.310 10.561 2.945 1.00 0.00 N ATOM 120 CA TRP A 9 -8.644 10.562 3.526 1.00 0.00 C ATOM 121 C TRP A 9 -9.575 11.414 2.673 1.00 0.00 C ATOM 122 O TRP A 9 -9.272 12.570 2.368 1.00 0.00 O ATOM 123 CB TRP A 9 -8.614 11.081 4.966 1.00 0.00 C ATOM 124 CG TRP A 9 -7.840 10.204 5.908 1.00 0.00 C ATOM 125 CD1 TRP A 9 -6.515 9.883 5.835 1.00 0.00 C ATOM 126 CD2 TRP A 9 -8.351 9.528 7.062 1.00 0.00 C ATOM 127 NE1 TRP A 9 -6.171 9.053 6.873 1.00 0.00 N ATOM 128 CE2 TRP A 9 -7.281 8.822 7.642 1.00 0.00 C ATOM 129 CE3 TRP A 9 -9.609 9.453 7.664 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -7.432 8.051 8.791 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -9.758 8.688 8.805 1.00 0.00 C ATOM 132 CH2 TRP A 9 -8.675 7.997 9.358 1.00 0.00 C ATOM 0 H TRP A 9 -6.603 11.037 3.505 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.015 9.537 3.547 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.179 12.080 4.974 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -9.637 11.176 5.330 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -5.836 10.232 5.071 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.241 8.671 7.044 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.451 9.984 7.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -6.598 7.515 9.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -10.727 8.623 9.278 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.824 7.409 10.251 1.00 0.00 H new ATOM 143 N GLY A 10 -10.693 10.836 2.269 1.00 0.00 N ATOM 144 CA GLY A 10 -11.634 11.548 1.433 1.00 0.00 C ATOM 145 C GLY A 10 -11.507 11.131 -0.016 1.00 0.00 C ATOM 146 O GLY A 10 -12.460 11.230 -0.791 1.00 0.00 O ATOM 0 H GLY A 10 -10.967 9.882 2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.649 11.358 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.463 12.621 1.521 1.00 0.00 H new ATOM 150 N ALA A 11 -10.324 10.650 -0.378 1.00 0.00 N ATOM 151 CA ALA A 11 -10.061 10.197 -1.734 1.00 0.00 C ATOM 152 C ALA A 11 -10.861 8.935 -2.032 1.00 0.00 C ATOM 153 O ALA A 11 -11.022 8.076 -1.165 1.00 0.00 O ATOM 154 CB ALA A 11 -8.574 9.948 -1.933 1.00 0.00 C ATOM 0 H ALA A 11 -9.528 10.564 0.255 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.373 10.977 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.395 9.609 -2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.023 10.872 -1.755 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.236 9.184 -1.233 1.00 0.00 H new ATOM 160 N VAL A 12 -11.375 8.834 -3.246 1.00 0.00 N ATOM 161 CA VAL A 12 -12.172 7.680 -3.644 1.00 0.00 C ATOM 162 C VAL A 12 -11.340 6.394 -3.628 1.00 0.00 C ATOM 163 O VAL A 12 -11.835 5.326 -3.266 1.00 0.00 O ATOM 164 CB VAL A 12 -12.810 7.887 -5.041 1.00 0.00 C ATOM 165 CG1 VAL A 12 -11.752 8.148 -6.103 1.00 0.00 C ATOM 166 CG2 VAL A 12 -13.670 6.692 -5.424 1.00 0.00 C ATOM 0 H VAL A 12 -11.256 9.537 -3.976 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.974 7.579 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.449 8.768 -4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -12.234 8.289 -7.070 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.190 9.045 -5.844 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -11.073 7.297 -6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.108 6.859 -6.408 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.054 5.793 -5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.466 6.566 -4.690 1.00 0.00 H new ATOM 176 N ASN A 13 -10.078 6.500 -4.021 1.00 0.00 N ATOM 177 CA ASN A 13 -9.186 5.344 -4.060 1.00 0.00 C ATOM 178 C ASN A 13 -8.538 5.074 -2.704 1.00 0.00 C ATOM 179 O ASN A 13 -7.484 4.442 -2.634 1.00 0.00 O ATOM 180 CB ASN A 13 -8.101 5.558 -5.122 1.00 0.00 C ATOM 181 CG ASN A 13 -8.644 5.525 -6.542 1.00 0.00 C ATOM 182 OD1 ASN A 13 -7.998 6.006 -7.474 1.00 0.00 O ATOM 183 ND2 ASN A 13 -9.820 4.944 -6.724 1.00 0.00 N ATOM 0 H ASN A 13 -9.646 7.375 -4.318 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.788 4.473 -4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.614 6.517 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.337 4.788 -5.013 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.220 4.884 -7.661 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.326 4.557 -5.928 1.00 0.00 H new ATOM 190 N TYR A 14 -9.168 5.537 -1.631 1.00 0.00 N ATOM 191 CA TYR A 14 -8.644 5.321 -0.290 1.00 0.00 C ATOM 192 C TYR A 14 -9.011 3.922 0.190 1.00 0.00 C ATOM 193 O TYR A 14 -10.179 3.537 0.159 1.00 0.00 O ATOM 194 CB TYR A 14 -9.191 6.378 0.673 1.00 0.00 C ATOM 195 CG TYR A 14 -8.556 6.357 2.047 1.00 0.00 C ATOM 196 CD1 TYR A 14 -7.182 6.213 2.202 1.00 0.00 C ATOM 197 CD2 TYR A 14 -9.333 6.493 3.189 1.00 0.00 C ATOM 198 CE1 TYR A 14 -6.605 6.203 3.457 1.00 0.00 C ATOM 199 CE2 TYR A 14 -8.762 6.486 4.445 1.00 0.00 C ATOM 200 CZ TYR A 14 -7.399 6.341 4.574 1.00 0.00 C ATOM 201 OH TYR A 14 -6.829 6.330 5.827 1.00 0.00 O ATOM 0 H TYR A 14 -10.041 6.063 -1.664 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.558 5.411 -0.316 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.044 7.364 0.233 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.266 6.233 0.780 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.556 6.107 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.403 6.606 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.536 6.088 3.562 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.382 6.594 5.323 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.920 7.216 6.236 1.00 0.00 H new ATOM 211 N THR A 15 -8.015 3.161 0.609 1.00 0.00 N ATOM 212 CA THR A 15 -8.232 1.797 1.069 1.00 0.00 C ATOM 213 C THR A 15 -8.419 1.721 2.583 1.00 0.00 C ATOM 214 O THR A 15 -8.464 0.626 3.147 1.00 0.00 O ATOM 215 CB THR A 15 -7.041 0.909 0.675 1.00 0.00 C ATOM 216 OG1 THR A 15 -5.825 1.545 1.086 1.00 0.00 O ATOM 217 CG2 THR A 15 -7.013 0.668 -0.825 1.00 0.00 C ATOM 0 H THR A 15 -7.042 3.465 0.641 1.00 0.00 H new ATOM 0 HA THR A 15 -9.146 1.444 0.591 1.00 0.00 H new ATOM 0 HB THR A 15 -7.144 -0.056 1.171 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.153 1.455 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.161 0.037 -1.076 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.934 0.172 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.924 1.622 -1.345 1.00 0.00 H new ATOM 225 N SER A 16 -8.517 2.889 3.228 1.00 0.00 N ATOM 226 CA SER A 16 -8.683 2.998 4.681 1.00 0.00 C ATOM 227 C SER A 16 -7.402 2.587 5.424 1.00 0.00 C ATOM 228 O SER A 16 -6.957 3.274 6.342 1.00 0.00 O ATOM 229 CB SER A 16 -9.872 2.161 5.138 1.00 0.00 C ATOM 230 OG SER A 16 -11.089 2.681 4.624 1.00 0.00 O ATOM 0 H SER A 16 -8.483 3.791 2.753 1.00 0.00 H new ATOM 0 HA SER A 16 -8.878 4.042 4.924 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.744 1.130 4.807 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.911 2.143 6.227 1.00 0.00 H new ATOM 0 HG SER A 16 -11.837 2.126 4.930 1.00 0.00 H new ATOM 236 N ASN A 17 -6.809 1.482 5.000 1.00 0.00 N ATOM 237 CA ASN A 17 -5.576 0.974 5.582 1.00 0.00 C ATOM 238 C ASN A 17 -4.938 0.000 4.602 1.00 0.00 C ATOM 239 O ASN A 17 -5.434 -1.112 4.399 1.00 0.00 O ATOM 240 CB ASN A 17 -5.844 0.301 6.934 1.00 0.00 C ATOM 241 CG ASN A 17 -4.603 -0.339 7.536 1.00 0.00 C ATOM 242 OD1 ASN A 17 -3.510 0.221 7.491 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.774 -1.502 8.138 1.00 0.00 N ATOM 0 H ASN A 17 -7.171 0.909 4.238 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.892 1.802 5.766 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.238 1.041 7.630 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.614 -0.460 6.808 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.983 -1.965 8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.697 -1.937 8.155 1.00 0.00 H new ATOM 250 N CYS A 18 -3.858 0.446 3.975 1.00 0.00 N ATOM 251 CA CYS A 18 -3.149 -0.349 2.981 1.00 0.00 C ATOM 252 C CYS A 18 -2.643 -1.659 3.560 1.00 0.00 C ATOM 253 O CYS A 18 -2.754 -2.703 2.924 1.00 0.00 O ATOM 254 CB CYS A 18 -1.983 0.451 2.398 1.00 0.00 C ATOM 255 SG CYS A 18 -2.495 1.951 1.504 1.00 0.00 S ATOM 0 H CYS A 18 -3.450 1.366 4.140 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.857 -0.589 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.308 0.734 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.418 -0.189 1.721 1.00 0.00 H new ATOM 260 N ASN A 19 -2.082 -1.600 4.759 1.00 0.00 N ATOM 261 CA ASN A 19 -1.545 -2.787 5.415 1.00 0.00 C ATOM 262 C ASN A 19 -2.583 -3.904 5.455 1.00 0.00 C ATOM 263 O ASN A 19 -2.286 -5.031 5.078 1.00 0.00 O ATOM 264 CB ASN A 19 -1.076 -2.439 6.832 1.00 0.00 C ATOM 265 CG ASN A 19 -0.231 -3.525 7.493 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.245 -3.347 8.612 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.042 -4.653 6.824 1.00 0.00 N ATOM 0 H ASN A 19 -1.986 -0.741 5.300 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.691 -3.142 4.839 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.498 -1.516 6.795 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.949 -2.244 7.455 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.512 -5.404 7.236 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.450 -4.771 5.897 1.00 0.00 H new ATOM 274 N ALA A 20 -3.795 -3.584 5.897 1.00 0.00 N ATOM 275 CA ALA A 20 -4.866 -4.574 5.973 1.00 0.00 C ATOM 276 C ALA A 20 -5.328 -5.010 4.587 1.00 0.00 C ATOM 277 O ALA A 20 -5.454 -6.202 4.317 1.00 0.00 O ATOM 278 CB ALA A 20 -6.040 -4.027 6.761 1.00 0.00 C ATOM 0 H ALA A 20 -4.061 -2.649 6.208 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.466 -5.449 6.486 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.829 -4.778 6.807 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.716 -3.778 7.772 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.421 -3.131 6.271 1.00 0.00 H new ATOM 284 N GLU A 21 -5.582 -4.038 3.716 1.00 0.00 N ATOM 285 CA GLU A 21 -6.035 -4.317 2.354 1.00 0.00 C ATOM 286 C GLU A 21 -5.053 -5.239 1.639 1.00 0.00 C ATOM 287 O GLU A 21 -5.440 -6.266 1.078 1.00 0.00 O ATOM 288 CB GLU A 21 -6.190 -3.003 1.578 1.00 0.00 C ATOM 289 CG GLU A 21 -6.478 -3.176 0.092 1.00 0.00 C ATOM 290 CD GLU A 21 -7.862 -3.719 -0.197 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.635 -3.947 0.749 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.195 -3.908 -1.386 1.00 0.00 O ATOM 0 H GLU A 21 -5.482 -3.046 3.929 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.001 -4.819 2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.997 -2.424 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.277 -2.419 1.692 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.363 -2.214 -0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.736 -3.849 -0.338 1.00 0.00 H new ATOM 299 N CYS A 22 -3.783 -4.870 1.675 1.00 0.00 N ATOM 300 CA CYS A 22 -2.735 -5.653 1.042 1.00 0.00 C ATOM 301 C CYS A 22 -2.606 -7.019 1.706 1.00 0.00 C ATOM 302 O CYS A 22 -2.502 -8.041 1.027 1.00 0.00 O ATOM 303 CB CYS A 22 -1.411 -4.896 1.112 1.00 0.00 C ATOM 304 SG CYS A 22 -1.450 -3.267 0.294 1.00 0.00 S ATOM 0 H CYS A 22 -3.451 -4.025 2.140 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.998 -5.811 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.136 -4.760 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.631 -5.504 0.653 1.00 0.00 H new ATOM 309 N LYS A 23 -2.630 -7.032 3.034 1.00 0.00 N ATOM 310 CA LYS A 23 -2.526 -8.266 3.798 1.00 0.00 C ATOM 311 C LYS A 23 -3.657 -9.217 3.421 1.00 0.00 C ATOM 312 O LYS A 23 -3.447 -10.418 3.264 1.00 0.00 O ATOM 313 CB LYS A 23 -2.580 -7.944 5.289 1.00 0.00 C ATOM 314 CG LYS A 23 -1.930 -8.979 6.182 1.00 0.00 C ATOM 315 CD LYS A 23 -1.786 -8.441 7.593 1.00 0.00 C ATOM 316 CE LYS A 23 -1.058 -9.417 8.499 1.00 0.00 C ATOM 317 NZ LYS A 23 -0.860 -8.860 9.863 1.00 0.00 N ATOM 0 H LYS A 23 -2.721 -6.193 3.606 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.578 -8.753 3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.095 -6.982 5.457 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.623 -7.831 5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.530 -9.889 6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.951 -9.247 5.786 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.244 -7.496 7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.773 -8.231 8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.625 -10.345 8.564 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.090 -9.665 8.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.360 -9.555 10.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.297 -7.988 9.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.785 -8.647 10.289 1.00 0.00 H new ATOM 331 N ARG A 24 -4.852 -8.659 3.264 1.00 0.00 N ATOM 332 CA ARG A 24 -6.024 -9.436 2.892 1.00 0.00 C ATOM 333 C ARG A 24 -5.864 -10.011 1.492 1.00 0.00 C ATOM 334 O ARG A 24 -6.067 -11.208 1.273 1.00 0.00 O ATOM 335 CB ARG A 24 -7.274 -8.560 2.936 1.00 0.00 C ATOM 336 CG ARG A 24 -8.551 -9.323 2.622 1.00 0.00 C ATOM 337 CD ARG A 24 -9.748 -8.398 2.459 1.00 0.00 C ATOM 338 NE ARG A 24 -9.537 -7.374 1.431 1.00 0.00 N ATOM 339 CZ ARG A 24 -9.324 -7.625 0.133 1.00 0.00 C ATOM 340 NH1 ARG A 24 -9.310 -8.874 -0.331 1.00 0.00 N ATOM 341 NH2 ARG A 24 -9.131 -6.616 -0.705 1.00 0.00 N ATOM 0 H ARG A 24 -5.033 -7.663 3.390 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.127 -10.255 3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.361 -8.111 3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.162 -7.743 2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.412 -9.899 1.707 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.752 -10.037 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.627 -8.990 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.959 -7.912 3.412 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.554 -6.398 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.463 -9.656 0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.146 -9.048 -1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.145 -5.656 -0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.968 -6.799 -1.695 1.00 0.00 H new ATOM 355 N ARG A 25 -5.501 -9.144 0.550 1.00 0.00 N ATOM 356 CA ARG A 25 -5.309 -9.549 -0.843 1.00 0.00 C ATOM 357 C ARG A 25 -4.287 -10.678 -0.946 1.00 0.00 C ATOM 358 O ARG A 25 -4.462 -11.619 -1.721 1.00 0.00 O ATOM 359 CB ARG A 25 -4.847 -8.370 -1.703 1.00 0.00 C ATOM 360 CG ARG A 25 -5.863 -7.248 -1.830 1.00 0.00 C ATOM 361 CD ARG A 25 -5.442 -6.251 -2.897 1.00 0.00 C ATOM 362 NE ARG A 25 -6.353 -5.112 -2.992 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.334 -4.223 -3.985 1.00 0.00 C ATOM 364 NH1 ARG A 25 -5.487 -4.365 -4.997 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.171 -3.194 -3.963 1.00 0.00 N ATOM 0 H ARG A 25 -5.333 -8.153 0.725 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.272 -9.901 -1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.928 -7.965 -1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.603 -8.737 -2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.839 -7.663 -2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.969 -6.738 -0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.437 -5.891 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.395 -6.755 -3.862 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.046 -4.990 -2.253 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.846 -5.158 -5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.477 -3.681 -5.754 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.826 -3.086 -3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.160 -2.511 -4.721 1.00 0.00 H new ATOM 379 N GLY A 26 -3.224 -10.580 -0.163 1.00 0.00 N ATOM 380 CA GLY A 26 -2.196 -11.603 -0.182 1.00 0.00 C ATOM 381 C GLY A 26 -0.802 -11.022 -0.280 1.00 0.00 C ATOM 382 O GLY A 26 0.054 -11.554 -0.989 1.00 0.00 O ATOM 0 H GLY A 26 -3.053 -9.811 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.272 -12.207 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.368 -12.271 -1.026 1.00 0.00 H new ATOM 386 N TYR A 27 -0.574 -9.933 0.435 1.00 0.00 N ATOM 387 CA TYR A 27 0.722 -9.272 0.446 1.00 0.00 C ATOM 388 C TYR A 27 1.276 -9.272 1.860 1.00 0.00 C ATOM 389 O TYR A 27 0.515 -9.382 2.826 1.00 0.00 O ATOM 390 CB TYR A 27 0.622 -7.829 -0.066 1.00 0.00 C ATOM 391 CG TYR A 27 0.185 -7.695 -1.510 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.120 -7.977 -1.898 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.079 -7.276 -2.486 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.519 -7.843 -3.213 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.688 -7.142 -3.804 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.611 -7.425 -4.162 1.00 0.00 C ATOM 397 OH TYR A 27 -1.009 -7.284 -5.471 1.00 0.00 O ATOM 0 H TYR A 27 -1.277 -9.484 1.021 1.00 0.00 H new ATOM 0 HA TYR A 27 1.389 -9.820 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.081 -7.283 0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.594 -7.349 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.834 -8.307 -1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.098 -7.051 -2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.537 -8.065 -3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.398 -6.817 -4.550 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.251 -6.981 -6.013 1.00 0.00 H new ATOM 407 N LYS A 28 2.594 -9.162 1.980 1.00 0.00 N ATOM 408 CA LYS A 28 3.254 -9.154 3.284 1.00 0.00 C ATOM 409 C LYS A 28 2.688 -8.054 4.178 1.00 0.00 C ATOM 410 O LYS A 28 2.438 -8.274 5.365 1.00 0.00 O ATOM 411 CB LYS A 28 4.766 -8.970 3.119 1.00 0.00 C ATOM 412 CG LYS A 28 5.445 -10.101 2.361 1.00 0.00 C ATOM 413 CD LYS A 28 5.300 -11.431 3.085 1.00 0.00 C ATOM 414 CE LYS A 28 5.977 -12.557 2.320 1.00 0.00 C ATOM 415 NZ LYS A 28 5.860 -13.860 3.027 1.00 0.00 N ATOM 0 H LYS A 28 3.231 -9.077 1.188 1.00 0.00 H new ATOM 0 HA LYS A 28 3.065 -10.116 3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.953 -8.032 2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.221 -8.882 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.013 -10.181 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.502 -9.870 2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.735 -11.354 4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.243 -11.662 3.216 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.531 -12.641 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.030 -12.316 2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.335 -14.600 2.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.308 -13.789 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.855 -14.104 3.142 1.00 0.00 H new ATOM 429 N GLY A 29 2.472 -6.879 3.601 1.00 0.00 N ATOM 430 CA GLY A 29 1.925 -5.778 4.360 1.00 0.00 C ATOM 431 C GLY A 29 1.674 -4.554 3.509 1.00 0.00 C ATOM 432 O GLY A 29 1.438 -4.666 2.306 1.00 0.00 O ATOM 0 H GLY A 29 2.667 -6.672 2.621 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.990 -6.091 4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.612 -5.521 5.167 1.00 0.00 H new ATOM 436 N GLY A 30 1.733 -3.387 4.130 1.00 0.00 N ATOM 437 CA GLY A 30 1.510 -2.146 3.420 1.00 0.00 C ATOM 438 C GLY A 30 1.836 -0.952 4.286 1.00 0.00 C ATOM 439 O GLY A 30 1.762 -1.040 5.510 1.00 0.00 O ATOM 0 H GLY A 30 1.934 -3.277 5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.125 -2.124 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.470 -2.091 3.097 1.00 0.00 H new ATOM 443 N HIS A 31 2.206 0.156 3.664 1.00 0.00 N ATOM 444 CA HIS A 31 2.554 1.366 4.408 1.00 0.00 C ATOM 445 C HIS A 31 2.196 2.611 3.613 1.00 0.00 C ATOM 446 O HIS A 31 2.861 3.642 3.738 1.00 0.00 O ATOM 447 CB HIS A 31 4.058 1.392 4.727 1.00 0.00 C ATOM 448 CG HIS A 31 4.941 1.244 3.517 1.00 0.00 C ATOM 449 ND1 HIS A 31 5.383 0.025 3.059 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.428 2.165 2.649 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.101 0.200 1.965 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.143 1.489 1.694 1.00 0.00 N ATOM 0 H HIS A 31 2.274 0.247 2.650 1.00 0.00 H new ATOM 0 HA HIS A 31 1.985 1.356 5.338 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.297 2.331 5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.284 0.590 5.430 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.187 -0.875 3.497 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.280 3.234 2.700 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.574 -0.582 1.389 1.00 0.00 H new ATOM 461 N CYS A 32 1.157 2.508 2.793 1.00 0.00 N ATOM 462 CA CYS A 32 0.728 3.626 1.961 1.00 0.00 C ATOM 463 C CYS A 32 1.883 4.083 1.073 1.00 0.00 C ATOM 464 O CYS A 32 2.612 3.248 0.535 1.00 0.00 O ATOM 465 CB CYS A 32 0.215 4.778 2.829 1.00 0.00 C ATOM 466 SG CYS A 32 -1.366 4.430 3.660 1.00 0.00 S ATOM 0 H CYS A 32 0.596 1.663 2.686 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.093 3.299 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.966 5.014 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.099 5.665 2.206 1.00 0.00 H new ATOM 542 N VAL A 38 1.507 9.868 -2.491 1.00 0.00 N ATOM 543 CA VAL A 38 0.647 9.324 -1.445 1.00 0.00 C ATOM 544 C VAL A 38 -0.196 8.152 -1.947 1.00 0.00 C ATOM 545 O VAL A 38 -1.321 7.937 -1.486 1.00 0.00 O ATOM 546 CB VAL A 38 -0.278 10.413 -0.861 1.00 0.00 C ATOM 547 CG1 VAL A 38 0.525 11.410 -0.042 1.00 0.00 C ATOM 548 CG2 VAL A 38 -1.038 11.126 -1.972 1.00 0.00 C ATOM 0 HA VAL A 38 1.308 8.957 -0.660 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.003 9.930 -0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.143 12.171 0.362 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.022 10.891 0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.273 11.884 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.684 11.890 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.329 11.595 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.645 10.404 -2.519 1.00 0.00 H new ATOM 558 N ASN A 39 0.354 7.387 -2.880 1.00 0.00 N ATOM 559 CA ASN A 39 -0.351 6.233 -3.424 1.00 0.00 C ATOM 560 C ASN A 39 -0.304 5.072 -2.445 1.00 0.00 C ATOM 561 O ASN A 39 0.638 4.938 -1.673 1.00 0.00 O ATOM 562 CB ASN A 39 0.231 5.796 -4.775 1.00 0.00 C ATOM 563 CG ASN A 39 0.032 6.837 -5.860 1.00 0.00 C ATOM 564 OD1 ASN A 39 0.596 7.929 -5.809 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.789 6.510 -6.844 1.00 0.00 N ATOM 0 H ASN A 39 1.281 7.543 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.387 6.531 -3.583 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.296 5.596 -4.660 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.238 4.861 -5.083 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.973 7.174 -7.596 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.238 5.594 -6.851 1.00 0.00 H new ATOM 572 N CYS A 40 -1.321 4.234 -2.482 1.00 0.00 N ATOM 573 CA CYS A 40 -1.383 3.077 -1.606 1.00 0.00 C ATOM 574 C CYS A 40 -0.534 1.955 -2.197 1.00 0.00 C ATOM 575 O CYS A 40 -0.912 1.344 -3.203 1.00 0.00 O ATOM 576 CB CYS A 40 -2.838 2.632 -1.439 1.00 0.00 C ATOM 577 SG CYS A 40 -3.085 1.235 -0.298 1.00 0.00 S ATOM 0 H CYS A 40 -2.118 4.332 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.990 3.333 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.424 3.480 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.234 2.358 -2.417 1.00 0.00 H new ATOM 582 N TRP A 41 0.627 1.715 -1.597 1.00 0.00 N ATOM 583 CA TRP A 41 1.540 0.696 -2.088 1.00 0.00 C ATOM 584 C TRP A 41 1.477 -0.582 -1.264 1.00 0.00 C ATOM 585 O TRP A 41 1.672 -0.565 -0.044 1.00 0.00 O ATOM 586 CB TRP A 41 2.980 1.215 -2.082 1.00 0.00 C ATOM 587 CG TRP A 41 3.205 2.389 -2.981 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.141 3.704 -2.639 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.516 2.354 -4.374 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.406 4.489 -3.732 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.636 3.686 -4.809 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.708 1.327 -5.295 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.941 4.015 -6.125 1.00 0.00 C ATOM 594 CZ3 TRP A 41 4.007 1.656 -6.600 1.00 0.00 C ATOM 595 CH2 TRP A 41 4.122 2.989 -7.006 1.00 0.00 C ATOM 0 H TRP A 41 0.956 2.214 -0.770 1.00 0.00 H new ATOM 0 HA TRP A 41 1.227 0.465 -3.106 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.252 1.493 -1.063 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.648 0.407 -2.381 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.914 4.076 -1.651 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.427 5.509 -3.738 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.624 0.293 -4.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.031 5.045 -6.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.155 0.868 -7.323 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.359 3.211 -8.036 1.00 0.00 H new ATOM 606 N CYS A 42 1.257 -1.693 -1.949 1.00 0.00 N ATOM 607 CA CYS A 42 1.229 -2.994 -1.310 1.00 0.00 C ATOM 608 C CYS A 42 2.639 -3.553 -1.275 1.00 0.00 C ATOM 609 O CYS A 42 3.284 -3.676 -2.319 1.00 0.00 O ATOM 610 CB CYS A 42 0.302 -3.950 -2.060 1.00 0.00 C ATOM 611 SG CYS A 42 -1.459 -3.720 -1.682 1.00 0.00 S ATOM 0 H CYS A 42 1.094 -1.716 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 42 0.847 -2.886 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.453 -3.820 -3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.584 -4.975 -1.820 1.00 0.00 H new ATOM 616 N GLU A 43 3.123 -3.870 -0.084 1.00 0.00 N ATOM 617 CA GLU A 43 4.471 -4.394 0.072 1.00 0.00 C ATOM 618 C GLU A 43 4.613 -5.742 -0.617 1.00 0.00 C ATOM 619 O GLU A 43 3.933 -6.709 -0.269 1.00 0.00 O ATOM 620 CB GLU A 43 4.824 -4.507 1.552 1.00 0.00 C ATOM 621 CG GLU A 43 4.796 -3.169 2.269 1.00 0.00 C ATOM 622 CD GLU A 43 5.128 -3.276 3.740 1.00 0.00 C ATOM 623 OE1 GLU A 43 5.419 -4.391 4.215 1.00 0.00 O ATOM 624 OE2 GLU A 43 5.099 -2.236 4.432 1.00 0.00 O ATOM 0 H GLU A 43 2.603 -3.774 0.788 1.00 0.00 H new ATOM 0 HA GLU A 43 5.166 -3.701 -0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.124 -5.188 2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.817 -4.946 1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.505 -2.493 1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.807 -2.725 2.157 1.00 0.00 H new ATOM 631 N THR A 44 5.500 -5.787 -1.599 1.00 0.00 N ATOM 632 CA THR A 44 5.752 -6.996 -2.362 1.00 0.00 C ATOM 633 C THR A 44 6.974 -6.779 -3.250 1.00 0.00 C ATOM 634 O THR A 44 7.707 -7.754 -3.522 1.00 0.00 O ATOM 635 CB THR A 44 4.517 -7.386 -3.220 1.00 0.00 C ATOM 636 OG1 THR A 44 4.683 -8.693 -3.790 1.00 0.00 O ATOM 637 CG2 THR A 44 4.270 -6.376 -4.331 1.00 0.00 C ATOM 638 OXT THR A 44 7.221 -5.618 -3.639 1.00 0.00 O ATOM 0 H THR A 44 6.064 -4.987 -1.888 1.00 0.00 H new ATOM 0 HA THR A 44 5.942 -7.818 -1.671 1.00 0.00 H new ATOM 0 HB THR A 44 3.653 -7.391 -2.556 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.894 -8.919 -4.325 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.399 -6.680 -4.912 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.091 -5.393 -3.896 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.143 -6.331 -4.983 1.00 0.00 H new