USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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 GLY N :NH3+ -141:sc= 0.0405 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00529) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0237 (180deg=-0.376) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0444 K(o=0.044,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.0139 (180deg=-0.281) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0278 (180deg=-0.321) USER MOD Single : A 23 MET CE :methyl -178:sc= 0 (180deg=-0.00123) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.0493 (180deg=-0.309) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= -0.14 (180deg=-0.154) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.046 F(o=-0.56,f=-0.046) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00166 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.346 -8.525 3.723 1.00 0.00 N ATOM 2 CA GLY A 1 5.917 -8.210 3.868 1.00 0.00 C ATOM 3 C GLY A 1 5.203 -8.605 2.599 1.00 0.00 C ATOM 4 O GLY A 1 5.479 -9.691 2.113 1.00 0.00 O ATOM 0 H1 GLY A 1 7.713 -8.896 4.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.470 -9.239 2.977 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.867 -7.662 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.497 -8.745 4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.782 -7.146 4.062 1.00 0.00 H new ATOM 10 N VAL A 2 4.290 -7.760 2.058 1.00 0.00 N ATOM 11 CA VAL A 2 3.571 -8.092 0.830 1.00 0.00 C ATOM 12 C VAL A 2 3.737 -6.916 -0.108 1.00 0.00 C ATOM 13 O VAL A 2 3.222 -5.853 0.204 1.00 0.00 O ATOM 14 CB VAL A 2 2.073 -8.364 1.147 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.258 -8.579 -0.159 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.946 -9.609 2.071 1.00 0.00 C ATOM 0 H VAL A 2 4.045 -6.854 2.458 1.00 0.00 H new ATOM 0 HA VAL A 2 3.965 -8.997 0.367 1.00 0.00 H new ATOM 0 HB VAL A 2 1.666 -7.493 1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.214 -8.767 0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.327 -7.687 -0.782 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.661 -9.433 -0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.894 -9.794 2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.371 -10.479 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.483 -9.428 3.002 1.00 0.00 H new ATOM 26 N ILE A 3 4.455 -7.093 -1.244 1.00 0.00 N ATOM 27 CA ILE A 3 4.636 -6.013 -2.205 1.00 0.00 C ATOM 28 C ILE A 3 3.705 -6.328 -3.352 1.00 0.00 C ATOM 29 O ILE A 3 3.483 -7.506 -3.586 1.00 0.00 O ATOM 30 CB ILE A 3 6.118 -5.950 -2.689 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.098 -5.650 -1.512 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.288 -4.880 -3.807 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.324 -6.814 -0.506 1.00 0.00 C ATOM 0 H ILE A 3 4.908 -7.969 -1.502 1.00 0.00 H new ATOM 0 HA ILE A 3 4.412 -5.040 -1.767 1.00 0.00 H new ATOM 0 HB ILE A 3 6.367 -6.931 -3.094 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.063 -5.365 -1.931 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.722 -4.787 -0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.329 -4.853 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.652 -5.135 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.002 -3.902 -3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.021 -6.495 0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.374 -7.089 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.736 -7.675 -1.032 1.00 0.00 H new ATOM 45 N ILE A 4 3.167 -5.317 -4.072 1.00 0.00 N ATOM 46 CA ILE A 4 2.357 -5.586 -5.258 1.00 0.00 C ATOM 47 C ILE A 4 2.874 -4.705 -6.369 1.00 0.00 C ATOM 48 O ILE A 4 3.296 -3.596 -6.073 1.00 0.00 O ATOM 49 CB ILE A 4 0.833 -5.409 -4.997 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.481 -3.934 -4.634 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.382 -6.396 -3.886 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.037 -3.689 -4.420 1.00 0.00 C ATOM 0 H ILE A 4 3.282 -4.328 -3.849 1.00 0.00 H new ATOM 0 HA ILE A 4 2.455 -6.633 -5.547 1.00 0.00 H new ATOM 0 HB ILE A 4 0.289 -5.640 -5.913 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.016 -3.655 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.837 -3.279 -5.429 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.685 -6.273 -3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.580 -7.419 -4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.934 -6.189 -2.969 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.205 -2.641 -4.171 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.578 -3.936 -5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.396 -4.318 -3.605 1.00 0.00 H new ATOM 64 N ASN A 5 2.870 -5.187 -7.636 1.00 0.00 N ATOM 65 CA ASN A 5 3.501 -4.440 -8.723 1.00 0.00 C ATOM 66 C ASN A 5 2.412 -3.767 -9.520 1.00 0.00 C ATOM 67 O ASN A 5 2.156 -4.185 -10.638 1.00 0.00 O ATOM 68 CB ASN A 5 4.391 -5.401 -9.563 1.00 0.00 C ATOM 69 CG ASN A 5 5.490 -5.952 -8.678 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.399 -5.200 -8.362 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.455 -7.234 -8.246 1.00 0.00 N ATOM 0 H ASN A 5 2.444 -6.071 -7.915 1.00 0.00 H new ATOM 0 HA ASN A 5 4.166 -3.660 -8.352 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.789 -6.215 -9.968 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.821 -4.870 -10.412 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.198 -7.590 -7.644 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.686 -7.844 -8.522 1.00 0.00 H new ATOM 78 N VAL A 6 1.763 -2.722 -8.949 1.00 0.00 N ATOM 79 CA VAL A 6 0.650 -2.053 -9.630 1.00 0.00 C ATOM 80 C VAL A 6 1.003 -0.600 -9.865 1.00 0.00 C ATOM 81 O VAL A 6 1.601 -0.014 -8.978 1.00 0.00 O ATOM 82 CB VAL A 6 -0.631 -2.170 -8.753 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.845 -1.465 -9.419 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.956 -3.666 -8.484 1.00 0.00 C ATOM 0 H VAL A 6 1.993 -2.336 -8.033 1.00 0.00 H new ATOM 0 HA VAL A 6 0.463 -2.526 -10.594 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.437 -1.668 -7.805 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.721 -1.567 -8.779 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.620 -0.408 -9.560 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.047 -1.925 -10.386 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.854 -3.739 -7.870 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.122 -4.178 -9.432 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.120 -4.132 -7.962 1.00 0.00 H new ATOM 94 N LYS A 7 0.643 0.004 -11.028 1.00 0.00 N ATOM 95 CA LYS A 7 0.930 1.423 -11.249 1.00 0.00 C ATOM 96 C LYS A 7 0.140 2.204 -10.217 1.00 0.00 C ATOM 97 O LYS A 7 -1.013 2.497 -10.488 1.00 0.00 O ATOM 98 CB LYS A 7 0.536 1.883 -12.687 1.00 0.00 C ATOM 99 CG LYS A 7 1.515 1.379 -13.787 1.00 0.00 C ATOM 100 CD LYS A 7 2.846 2.184 -13.899 1.00 0.00 C ATOM 101 CE LYS A 7 2.700 3.621 -14.483 1.00 0.00 C ATOM 102 NZ LYS A 7 2.202 3.641 -15.874 1.00 0.00 N ATOM 0 H LYS A 7 0.167 -0.464 -11.800 1.00 0.00 H new ATOM 0 HA LYS A 7 2.001 1.599 -11.149 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.468 1.524 -12.913 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.499 2.972 -12.715 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.755 0.334 -13.589 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.005 1.412 -14.750 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.295 2.255 -12.908 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.541 1.623 -14.524 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.020 4.194 -13.853 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.668 4.121 -14.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.160 4.623 -16.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.844 3.092 -16.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.251 3.222 -15.908 1.00 0.00 H new ATOM 116 N CYS A 8 0.726 2.556 -9.048 1.00 0.00 N ATOM 117 CA CYS A 8 -0.014 3.347 -8.066 1.00 0.00 C ATOM 118 C CYS A 8 0.100 4.791 -8.453 1.00 0.00 C ATOM 119 O CYS A 8 0.999 5.108 -9.219 1.00 0.00 O ATOM 120 CB CYS A 8 0.547 3.250 -6.622 1.00 0.00 C ATOM 121 SG CYS A 8 2.081 4.220 -6.357 1.00 0.00 S ATOM 0 H CYS A 8 1.678 2.309 -8.777 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.033 2.959 -8.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.215 3.594 -5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.745 2.204 -6.389 1.00 0.00 H new ATOM 126 N LYS A 9 -0.765 5.666 -7.888 1.00 0.00 N ATOM 127 CA LYS A 9 -0.557 7.104 -8.023 1.00 0.00 C ATOM 128 C LYS A 9 -0.518 7.770 -6.672 1.00 0.00 C ATOM 129 O LYS A 9 0.385 8.567 -6.449 1.00 0.00 O ATOM 130 CB LYS A 9 -1.645 7.702 -8.951 1.00 0.00 C ATOM 131 CG LYS A 9 -1.392 9.213 -9.215 1.00 0.00 C ATOM 132 CD LYS A 9 -2.343 9.777 -10.305 1.00 0.00 C ATOM 133 CE LYS A 9 -2.117 11.299 -10.503 1.00 0.00 C ATOM 134 NZ LYS A 9 -2.403 12.034 -9.254 1.00 0.00 N ATOM 0 H LYS A 9 -1.589 5.399 -7.350 1.00 0.00 H new ATOM 0 HA LYS A 9 0.412 7.291 -8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.656 7.162 -9.898 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.627 7.569 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.529 9.771 -8.289 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.357 9.359 -9.525 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.174 9.255 -11.247 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.379 9.593 -10.020 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.088 11.482 -10.812 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.760 11.667 -11.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.530 13.044 -9.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.272 11.660 -8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.609 11.916 -8.592 1.00 0.00 H new ATOM 148 N ILE A 10 -1.486 7.475 -5.757 1.00 0.00 N ATOM 149 CA ILE A 10 -1.511 8.089 -4.427 1.00 0.00 C ATOM 150 C ILE A 10 -1.375 7.042 -3.307 1.00 0.00 C ATOM 151 O ILE A 10 -2.047 6.014 -3.260 1.00 0.00 O ATOM 152 CB ILE A 10 -2.730 9.066 -4.266 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.050 8.447 -4.815 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.448 10.449 -4.954 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.354 9.109 -4.286 1.00 0.00 C ATOM 0 H ILE A 10 -2.247 6.819 -5.929 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.627 8.718 -4.325 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.860 9.232 -3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.041 8.515 -5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.070 7.387 -4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.311 11.102 -4.825 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.572 10.910 -4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.265 10.296 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.219 8.610 -4.724 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.394 9.018 -3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.365 10.163 -4.562 1.00 0.00 H new ATOM 167 N SER A 11 -0.460 7.310 -2.348 1.00 0.00 N ATOM 168 CA SER A 11 -0.256 6.387 -1.234 1.00 0.00 C ATOM 169 C SER A 11 -1.573 6.161 -0.541 1.00 0.00 C ATOM 170 O SER A 11 -1.771 5.059 -0.056 1.00 0.00 O ATOM 171 CB SER A 11 0.779 6.921 -0.210 1.00 0.00 C ATOM 172 OG SER A 11 2.028 7.124 -0.892 1.00 0.00 O ATOM 0 H SER A 11 0.131 8.141 -2.331 1.00 0.00 H new ATOM 0 HA SER A 11 0.136 5.454 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.430 7.856 0.229 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.904 6.211 0.608 1.00 0.00 H new ATOM 0 HG SER A 11 2.695 7.464 -0.259 1.00 0.00 H new ATOM 178 N ARG A 12 -2.497 7.146 -0.486 1.00 0.00 N ATOM 179 CA ARG A 12 -3.795 6.881 0.135 1.00 0.00 C ATOM 180 C ARG A 12 -4.559 5.802 -0.611 1.00 0.00 C ATOM 181 O ARG A 12 -5.186 4.990 0.051 1.00 0.00 O ATOM 182 CB ARG A 12 -4.630 8.193 0.215 1.00 0.00 C ATOM 183 CG ARG A 12 -6.029 8.045 0.882 1.00 0.00 C ATOM 184 CD ARG A 12 -5.964 7.577 2.362 1.00 0.00 C ATOM 185 NE ARG A 12 -7.305 7.494 2.946 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.964 8.520 3.433 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.537 9.760 3.441 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.136 8.236 3.939 1.00 0.00 N ATOM 0 H ARG A 12 -2.370 8.090 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.617 6.515 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.057 8.937 0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.765 8.582 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.548 9.002 0.834 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.622 7.332 0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.478 6.603 2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.354 8.271 2.940 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.756 6.580 2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.624 9.988 3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.118 10.497 3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.474 7.274 3.934 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.712 8.977 4.338 1.00 0.00 H new ATOM 202 N GLN A 13 -4.545 5.739 -1.964 1.00 0.00 N ATOM 203 CA GLN A 13 -5.352 4.726 -2.656 1.00 0.00 C ATOM 204 C GLN A 13 -4.785 3.335 -2.504 1.00 0.00 C ATOM 205 O GLN A 13 -5.581 2.419 -2.649 1.00 0.00 O ATOM 206 CB GLN A 13 -5.663 4.962 -4.166 1.00 0.00 C ATOM 207 CG GLN A 13 -4.509 4.518 -5.113 1.00 0.00 C ATOM 208 CD GLN A 13 -4.744 4.978 -6.530 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.021 5.848 -6.992 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.740 4.416 -7.245 1.00 0.00 N ATOM 0 H GLN A 13 -4.004 6.355 -2.571 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.304 4.831 -2.136 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.570 4.419 -4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.867 6.021 -4.326 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.564 4.923 -4.751 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.419 3.432 -5.093 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.323 3.692 -6.825 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.910 4.715 -8.205 1.00 0.00 H new ATOM 219 N CYS A 14 -3.471 3.132 -2.232 1.00 0.00 N ATOM 220 CA CYS A 14 -3.041 1.779 -1.809 1.00 0.00 C ATOM 221 C CYS A 14 -3.231 1.539 -0.318 1.00 0.00 C ATOM 222 O CYS A 14 -3.246 0.391 0.103 1.00 0.00 O ATOM 223 CB CYS A 14 -1.566 1.441 -2.124 1.00 0.00 C ATOM 224 SG CYS A 14 -1.227 1.302 -3.899 1.00 0.00 S ATOM 0 H CYS A 14 -2.736 3.836 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.690 1.132 -2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.925 2.212 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.303 0.502 -1.636 1.00 0.00 H new ATOM 229 N LEU A 15 -3.362 2.595 0.519 1.00 0.00 N ATOM 230 CA LEU A 15 -3.607 2.406 1.943 1.00 0.00 C ATOM 231 C LEU A 15 -4.990 1.812 2.100 1.00 0.00 C ATOM 232 O LEU A 15 -5.125 0.962 2.964 1.00 0.00 O ATOM 233 CB LEU A 15 -3.401 3.745 2.711 1.00 0.00 C ATOM 234 CG LEU A 15 -3.879 3.762 4.188 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.238 2.645 5.059 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.569 5.143 4.832 1.00 0.00 C ATOM 0 H LEU A 15 -3.301 3.570 0.225 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.893 1.711 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.340 3.993 2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.924 4.535 2.171 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.953 3.577 4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.617 2.716 6.079 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.493 1.669 4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.155 2.765 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.908 5.146 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.495 5.326 4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.087 5.927 4.279 1.00 0.00 H new ATOM 248 N GLU A 16 -6.038 2.178 1.321 1.00 0.00 N ATOM 249 CA GLU A 16 -7.343 1.532 1.538 1.00 0.00 C ATOM 250 C GLU A 16 -7.277 0.012 1.429 1.00 0.00 C ATOM 251 O GLU A 16 -7.566 -0.621 2.433 1.00 0.00 O ATOM 252 CB GLU A 16 -8.542 2.081 0.707 1.00 0.00 C ATOM 253 CG GLU A 16 -9.036 3.484 1.164 1.00 0.00 C ATOM 254 CD GLU A 16 -7.958 4.524 1.022 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.152 4.670 1.980 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.910 5.197 -0.042 1.00 0.00 O ATOM 0 H GLU A 16 -6.007 2.877 0.579 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.563 1.813 2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.251 2.133 -0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.370 1.376 0.773 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.904 3.775 0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.361 3.435 2.203 1.00 0.00 H new ATOM 263 N PRO A 17 -6.931 -0.673 0.308 1.00 0.00 N ATOM 264 CA PRO A 17 -6.982 -2.132 0.303 1.00 0.00 C ATOM 265 C PRO A 17 -5.963 -2.724 1.251 1.00 0.00 C ATOM 266 O PRO A 17 -6.230 -3.792 1.781 1.00 0.00 O ATOM 267 CB PRO A 17 -6.687 -2.431 -1.189 1.00 0.00 C ATOM 268 CG PRO A 17 -5.857 -1.215 -1.662 1.00 0.00 C ATOM 269 CD PRO A 17 -6.516 -0.024 -0.923 1.00 0.00 C ATOM 0 HA PRO A 17 -7.920 -2.565 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.132 -3.362 -1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.607 -2.533 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.805 -1.319 -1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.904 -1.093 -2.744 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.816 0.792 -0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.358 0.393 -1.476 1.00 0.00 H new ATOM 277 N CYS A 18 -4.808 -2.068 1.508 1.00 0.00 N ATOM 278 CA CYS A 18 -3.884 -2.608 2.508 1.00 0.00 C ATOM 279 C CYS A 18 -4.560 -2.656 3.865 1.00 0.00 C ATOM 280 O CYS A 18 -4.274 -3.558 4.638 1.00 0.00 O ATOM 281 CB CYS A 18 -2.547 -1.808 2.508 1.00 0.00 C ATOM 282 SG CYS A 18 -1.676 -2.182 0.947 1.00 0.00 S ATOM 0 H CYS A 18 -4.510 -1.204 1.056 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.620 -3.634 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.741 -0.739 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.934 -2.088 3.365 1.00 0.00 H new ATOM 287 N LYS A 19 -5.479 -1.726 4.206 1.00 0.00 N ATOM 288 CA LYS A 19 -6.189 -1.810 5.482 1.00 0.00 C ATOM 289 C LYS A 19 -7.120 -3.003 5.447 1.00 0.00 C ATOM 290 O LYS A 19 -7.149 -3.751 6.412 1.00 0.00 O ATOM 291 CB LYS A 19 -6.999 -0.513 5.768 1.00 0.00 C ATOM 292 CG LYS A 19 -7.657 -0.536 7.175 1.00 0.00 C ATOM 293 CD LYS A 19 -8.476 0.758 7.432 1.00 0.00 C ATOM 294 CE LYS A 19 -9.111 0.754 8.848 1.00 0.00 C ATOM 295 NZ LYS A 19 -8.068 0.683 9.892 1.00 0.00 N ATOM 0 H LYS A 19 -5.736 -0.929 3.624 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.458 -1.926 6.282 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.339 0.351 5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.772 -0.393 5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.309 -1.405 7.260 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.886 -0.639 7.939 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.828 1.628 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.260 0.850 6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.709 1.655 8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.787 -0.095 8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.485 0.918 10.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.674 -0.279 9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.310 1.360 9.672 1.00 0.00 H new ATOM 309 N LYS A 20 -7.884 -3.199 4.346 1.00 0.00 N ATOM 310 CA LYS A 20 -8.809 -4.332 4.288 1.00 0.00 C ATOM 311 C LYS A 20 -8.054 -5.615 4.564 1.00 0.00 C ATOM 312 O LYS A 20 -8.491 -6.395 5.395 1.00 0.00 O ATOM 313 CB LYS A 20 -9.526 -4.466 2.914 1.00 0.00 C ATOM 314 CG LYS A 20 -10.578 -3.348 2.671 1.00 0.00 C ATOM 315 CD LYS A 20 -11.217 -3.478 1.260 1.00 0.00 C ATOM 316 CE LYS A 20 -12.373 -2.463 1.059 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.475 -2.731 2.007 1.00 0.00 N ATOM 0 H LYS A 20 -7.874 -2.604 3.517 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.574 -4.150 5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.783 -4.438 2.117 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.016 -5.438 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.356 -3.405 3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.105 -2.371 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.454 -3.316 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.594 -4.491 1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.002 -1.448 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.744 -2.525 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.338 -2.250 1.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.648 -3.755 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.216 -2.377 2.950 1.00 0.00 H new ATOM 331 N ALA A 21 -6.912 -5.844 3.877 1.00 0.00 N ATOM 332 CA ALA A 21 -6.141 -7.063 4.116 1.00 0.00 C ATOM 333 C ALA A 21 -5.760 -7.168 5.577 1.00 0.00 C ATOM 334 O ALA A 21 -5.830 -8.259 6.122 1.00 0.00 O ATOM 335 CB ALA A 21 -4.853 -7.085 3.250 1.00 0.00 C ATOM 0 H ALA A 21 -6.521 -5.216 3.175 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.768 -7.911 3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.298 -8.002 3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.123 -7.044 2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.232 -6.224 3.499 1.00 0.00 H new ATOM 341 N GLY A 22 -5.362 -6.041 6.213 1.00 0.00 N ATOM 342 CA GLY A 22 -4.971 -6.048 7.624 1.00 0.00 C ATOM 343 C GLY A 22 -3.490 -5.765 7.724 1.00 0.00 C ATOM 344 O GLY A 22 -2.746 -6.602 8.213 1.00 0.00 O ATOM 0 H GLY A 22 -5.307 -5.126 5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.536 -5.297 8.175 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.201 -7.014 8.074 1.00 0.00 H new ATOM 348 N MET A 23 -3.064 -4.573 7.240 1.00 0.00 N ATOM 349 CA MET A 23 -1.644 -4.240 7.174 1.00 0.00 C ATOM 350 C MET A 23 -1.320 -3.201 8.215 1.00 0.00 C ATOM 351 O MET A 23 -2.148 -2.337 8.452 1.00 0.00 O ATOM 352 CB MET A 23 -1.284 -3.712 5.762 1.00 0.00 C ATOM 353 CG MET A 23 -1.497 -4.820 4.694 1.00 0.00 C ATOM 354 SD MET A 23 -0.025 -5.887 4.626 1.00 0.00 S ATOM 355 CE MET A 23 -0.705 -7.315 3.735 1.00 0.00 C ATOM 0 H MET A 23 -3.686 -3.842 6.896 1.00 0.00 H new ATOM 0 HA MET A 23 -1.057 -5.137 7.369 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.901 -2.846 5.523 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.246 -3.378 5.746 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.378 -5.413 4.940 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.678 -4.370 3.718 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.062 -8.083 3.639 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.554 -7.717 4.287 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.032 -7.003 2.743 1.00 0.00 H new ATOM 365 N ARG A 24 -0.120 -3.273 8.832 1.00 0.00 N ATOM 366 CA ARG A 24 0.260 -2.268 9.811 1.00 0.00 C ATOM 367 C ARG A 24 0.748 -1.046 9.064 1.00 0.00 C ATOM 368 O ARG A 24 0.580 0.032 9.614 1.00 0.00 O ATOM 369 CB ARG A 24 1.331 -2.844 10.775 1.00 0.00 C ATOM 370 CG ARG A 24 1.616 -1.936 12.003 1.00 0.00 C ATOM 371 CD ARG A 24 2.636 -2.580 12.990 1.00 0.00 C ATOM 372 NE ARG A 24 2.275 -2.325 14.390 1.00 0.00 N ATOM 373 CZ ARG A 24 2.419 -1.169 14.994 1.00 0.00 C ATOM 374 NH1 ARG A 24 2.902 -0.087 14.437 1.00 0.00 N ATOM 375 NH2 ARG A 24 2.041 -1.141 16.245 1.00 0.00 N ATOM 0 H ARG A 24 0.575 -4.001 8.667 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.590 -1.979 10.429 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.003 -3.823 11.126 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.259 -2.997 10.224 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.002 -0.976 11.660 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.682 -1.735 12.528 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.681 -3.655 12.816 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.632 -2.183 12.793 1.00 0.00 H new ATOM 0 HE ARG A 24 1.886 -3.098 14.929 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.200 -0.105 13.462 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.981 0.774 14.979 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.665 -1.982 16.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.122 -0.278 16.783 1.00 0.00 H new ATOM 389 N PHE A 25 1.328 -1.175 7.836 1.00 0.00 N ATOM 390 CA PHE A 25 1.724 0.019 7.075 1.00 0.00 C ATOM 391 C PHE A 25 1.169 -0.012 5.667 1.00 0.00 C ATOM 392 O PHE A 25 0.941 -1.097 5.154 1.00 0.00 O ATOM 393 CB PHE A 25 3.262 0.193 6.961 1.00 0.00 C ATOM 394 CG PHE A 25 3.862 0.682 8.286 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.920 -0.180 9.382 1.00 0.00 C ATOM 396 CD2 PHE A 25 4.360 1.988 8.418 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.510 0.229 10.582 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.926 2.409 9.622 1.00 0.00 C ATOM 399 CZ PHE A 25 5.002 1.529 10.708 1.00 0.00 C ATOM 0 H PHE A 25 1.521 -2.065 7.376 1.00 0.00 H new ATOM 0 HA PHE A 25 1.312 0.856 7.639 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.719 -0.756 6.680 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.493 0.905 6.169 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.505 -1.174 9.302 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.305 2.671 7.583 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.585 -0.460 11.410 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.306 3.416 9.716 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.440 1.855 11.640 1.00 0.00 H new ATOM 409 N GLY A 26 0.980 1.184 5.047 1.00 0.00 N ATOM 410 CA GLY A 26 0.438 1.280 3.694 1.00 0.00 C ATOM 411 C GLY A 26 1.122 2.420 2.974 1.00 0.00 C ATOM 412 O GLY A 26 0.655 3.539 3.124 1.00 0.00 O ATOM 0 H GLY A 26 1.199 2.084 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.597 0.345 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.638 1.448 3.730 1.00 0.00 H new ATOM 416 N LYS A 27 2.225 2.168 2.225 1.00 0.00 N ATOM 417 CA LYS A 27 2.951 3.259 1.566 1.00 0.00 C ATOM 418 C LYS A 27 3.140 2.913 0.106 1.00 0.00 C ATOM 419 O LYS A 27 3.199 1.724 -0.168 1.00 0.00 O ATOM 420 CB LYS A 27 4.355 3.408 2.216 1.00 0.00 C ATOM 421 CG LYS A 27 4.312 3.855 3.706 1.00 0.00 C ATOM 422 CD LYS A 27 4.015 5.371 3.872 1.00 0.00 C ATOM 423 CE LYS A 27 3.994 5.790 5.367 1.00 0.00 C ATOM 424 NZ LYS A 27 5.271 5.467 6.036 1.00 0.00 N ATOM 0 H LYS A 27 2.616 1.239 2.070 1.00 0.00 H new ATOM 0 HA LYS A 27 2.387 4.186 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.880 2.455 2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.934 4.134 1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.549 3.280 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.267 3.623 4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.771 5.950 3.342 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.054 5.606 3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.802 6.860 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.176 5.282 5.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.312 5.949 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.337 4.439 6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.064 5.786 5.443 1.00 0.00 H new ATOM 438 N CYS A 28 3.252 3.904 -0.820 1.00 0.00 N ATOM 439 CA CYS A 28 3.619 3.609 -2.208 1.00 0.00 C ATOM 440 C CYS A 28 4.946 4.271 -2.489 1.00 0.00 C ATOM 441 O CYS A 28 5.204 5.311 -1.904 1.00 0.00 O ATOM 442 CB CYS A 28 2.606 4.065 -3.300 1.00 0.00 C ATOM 443 SG CYS A 28 3.057 3.234 -4.874 1.00 0.00 S ATOM 0 H CYS A 28 3.094 4.892 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 28 3.644 2.522 -2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.589 3.804 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.635 5.148 -3.419 1.00 0.00 H new ATOM 448 N MET A 29 5.770 3.688 -3.391 1.00 0.00 N ATOM 449 CA MET A 29 6.935 4.380 -3.922 1.00 0.00 C ATOM 450 C MET A 29 6.588 4.618 -5.372 1.00 0.00 C ATOM 451 O MET A 29 6.078 3.680 -5.960 1.00 0.00 O ATOM 452 CB MET A 29 8.199 3.494 -3.827 1.00 0.00 C ATOM 453 CG MET A 29 8.631 3.243 -2.360 1.00 0.00 C ATOM 454 SD MET A 29 9.201 4.809 -1.616 1.00 0.00 S ATOM 455 CE MET A 29 9.783 4.213 0.000 1.00 0.00 C ATOM 0 H MET A 29 5.638 2.745 -3.756 1.00 0.00 H new ATOM 0 HA MET A 29 7.154 5.296 -3.373 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.008 2.539 -4.316 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.016 3.971 -4.368 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.796 2.839 -1.788 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.429 2.501 -2.327 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.165 5.052 0.581 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.956 3.748 0.536 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.578 3.481 -0.147 1.00 0.00 H new ATOM 465 N ASN A 30 6.831 5.827 -5.931 1.00 0.00 N ATOM 466 CA ASN A 30 6.315 6.161 -7.258 1.00 0.00 C ATOM 467 C ASN A 30 6.487 5.008 -8.224 1.00 0.00 C ATOM 468 O ASN A 30 7.535 4.908 -8.842 1.00 0.00 O ATOM 469 CB ASN A 30 7.015 7.434 -7.806 1.00 0.00 C ATOM 470 CG ASN A 30 6.524 7.804 -9.188 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.432 7.400 -9.560 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.302 8.578 -9.979 1.00 0.00 N ATOM 0 H ASN A 30 7.372 6.568 -5.485 1.00 0.00 H new ATOM 0 HA ASN A 30 5.248 6.359 -7.161 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.838 8.266 -7.124 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.092 7.270 -7.836 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.981 8.838 -10.912 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.209 8.901 -9.643 1.00 0.00 H new ATOM 479 N GLY A 31 5.466 4.127 -8.355 1.00 0.00 N ATOM 480 CA GLY A 31 5.582 2.973 -9.236 1.00 0.00 C ATOM 481 C GLY A 31 4.815 1.806 -8.659 1.00 0.00 C ATOM 482 O GLY A 31 3.811 1.429 -9.243 1.00 0.00 O ATOM 0 H GLY A 31 4.574 4.203 -7.866 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.196 3.220 -10.225 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.631 2.704 -9.361 1.00 0.00 H new ATOM 486 N LYS A 32 5.272 1.238 -7.516 1.00 0.00 N ATOM 487 CA LYS A 32 4.701 -0.009 -6.997 1.00 0.00 C ATOM 488 C LYS A 32 4.302 0.171 -5.552 1.00 0.00 C ATOM 489 O LYS A 32 4.881 1.055 -4.941 1.00 0.00 O ATOM 490 CB LYS A 32 5.797 -1.100 -7.112 1.00 0.00 C ATOM 491 CG LYS A 32 6.242 -1.293 -8.593 1.00 0.00 C ATOM 492 CD LYS A 32 7.501 -2.198 -8.721 1.00 0.00 C ATOM 493 CE LYS A 32 8.836 -1.400 -8.751 1.00 0.00 C ATOM 494 NZ LYS A 32 9.007 -0.523 -7.574 1.00 0.00 N ATOM 0 H LYS A 32 6.026 1.625 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 32 3.813 -0.293 -7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.657 -0.821 -6.504 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.419 -2.043 -6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.422 -1.733 -9.161 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.451 -0.320 -9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.523 -2.897 -7.885 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.421 -2.792 -9.631 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.671 -2.099 -8.801 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.872 -0.795 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.935 -0.055 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.256 0.197 -7.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.951 -1.093 -6.706 1.00 0.00 H new ATOM 508 N CYS A 33 3.346 -0.626 -5.000 1.00 0.00 N ATOM 509 CA CYS A 33 2.894 -0.416 -3.620 1.00 0.00 C ATOM 510 C CYS A 33 3.547 -1.385 -2.659 1.00 0.00 C ATOM 511 O CYS A 33 3.753 -2.529 -3.030 1.00 0.00 O ATOM 512 CB CYS A 33 1.345 -0.362 -3.471 1.00 0.00 C ATOM 513 SG CYS A 33 0.802 1.319 -3.933 1.00 0.00 S ATOM 0 H CYS A 33 2.890 -1.399 -5.486 1.00 0.00 H new ATOM 0 HA CYS A 33 3.234 0.581 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.873 -1.106 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.051 -0.591 -2.447 1.00 0.00 H new ATOM 518 N HIS A 34 3.881 -0.915 -1.427 1.00 0.00 N ATOM 519 CA HIS A 34 4.611 -1.717 -0.448 1.00 0.00 C ATOM 520 C HIS A 34 3.831 -1.662 0.848 1.00 0.00 C ATOM 521 O HIS A 34 3.857 -0.620 1.489 1.00 0.00 O ATOM 522 CB HIS A 34 6.029 -1.105 -0.258 1.00 0.00 C ATOM 523 CG HIS A 34 6.842 -1.361 -1.502 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.708 -0.719 -2.680 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.789 -2.267 -1.590 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.692 -1.401 -3.478 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.272 -2.277 -2.792 1.00 0.00 N flip ATOM 0 H HIS A 34 3.648 0.023 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 34 4.721 -2.751 -0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.955 -0.034 -0.070 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.518 -1.548 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.115 -2.906 -0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.901 -1.190 -4.516 1.00 0.00 H new ATOM 0 HE2 HIS A 34 9.008 -2.899 -3.128 1.00 0.00 H new ATOM 535 N CYS A 35 3.134 -2.761 1.239 1.00 0.00 N ATOM 536 CA CYS A 35 2.429 -2.781 2.524 1.00 0.00 C ATOM 537 C CYS A 35 3.051 -3.821 3.425 1.00 0.00 C ATOM 538 O CYS A 35 3.716 -4.698 2.895 1.00 0.00 O ATOM 539 CB CYS A 35 0.917 -3.028 2.286 1.00 0.00 C ATOM 540 SG CYS A 35 0.250 -1.639 1.305 1.00 0.00 S ATOM 0 H CYS A 35 3.052 -3.618 0.691 1.00 0.00 H new ATOM 0 HA CYS A 35 2.524 -1.817 3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.765 -3.970 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.392 -3.106 3.238 1.00 0.00 H new ATOM 545 N THR A 36 2.866 -3.728 4.769 1.00 0.00 N ATOM 546 CA THR A 36 3.478 -4.693 5.690 1.00 0.00 C ATOM 547 C THR A 36 2.411 -5.248 6.610 1.00 0.00 C ATOM 548 O THR A 36 1.620 -4.426 7.051 1.00 0.00 O ATOM 549 CB THR A 36 4.624 -4.068 6.528 1.00 0.00 C ATOM 550 OG1 THR A 36 4.066 -3.154 7.484 1.00 0.00 O ATOM 551 CG2 THR A 36 5.644 -3.344 5.609 1.00 0.00 C ATOM 0 H THR A 36 2.307 -3.005 5.221 1.00 0.00 H new ATOM 0 HA THR A 36 3.918 -5.491 5.092 1.00 0.00 H new ATOM 0 HB THR A 36 5.156 -4.860 7.055 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.787 -2.758 8.017 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.439 -2.913 6.217 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.072 -4.059 4.906 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.138 -2.551 5.058 1.00 0.00 H new ATOM 559 N PRO A 37 2.342 -6.579 6.908 1.00 0.00 N ATOM 560 CA PRO A 37 1.204 -7.130 7.633 1.00 0.00 C ATOM 561 C PRO A 37 1.170 -6.696 9.076 1.00 0.00 C ATOM 562 O PRO A 37 2.181 -6.210 9.559 1.00 0.00 O ATOM 563 CB PRO A 37 1.471 -8.650 7.504 1.00 0.00 C ATOM 564 CG PRO A 37 3.009 -8.730 7.405 1.00 0.00 C ATOM 565 CD PRO A 37 3.361 -7.535 6.489 1.00 0.00 C ATOM 0 HA PRO A 37 0.240 -6.803 7.243 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.094 -9.200 8.366 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.988 -9.070 6.622 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.482 -8.642 8.383 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.337 -9.677 6.977 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.372 -7.165 6.658 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.286 -7.786 5.431 1.00 0.00 H new ATOM 573 N LYS A 38 0.012 -6.879 9.759 1.00 0.00 N ATOM 574 CA LYS A 38 -0.079 -6.580 11.187 1.00 0.00 C ATOM 575 C LYS A 38 -0.270 -7.883 11.920 1.00 0.00 C ATOM 576 O LYS A 38 0.530 -8.264 12.759 1.00 0.00 O ATOM 577 CB LYS A 38 -1.291 -5.645 11.453 1.00 0.00 C ATOM 578 CG LYS A 38 -1.314 -5.136 12.922 1.00 0.00 C ATOM 579 CD LYS A 38 -2.463 -4.116 13.148 1.00 0.00 C ATOM 580 CE LYS A 38 -2.598 -3.676 14.632 1.00 0.00 C ATOM 581 NZ LYS A 38 -1.391 -2.967 15.109 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.333 -8.633 11.646 1.00 0.00 O ATOM 0 H LYS A 38 -0.851 -7.227 9.341 1.00 0.00 H new ATOM 0 HA LYS A 38 0.826 -6.079 11.529 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.250 -4.794 10.774 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.217 -6.179 11.239 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.436 -5.981 13.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.359 -4.670 13.163 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.288 -3.237 12.528 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.404 -4.557 12.818 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.467 -3.027 14.741 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.775 -4.552 15.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.521 -2.690 16.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.566 -3.595 15.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.236 -2.117 14.530 1.00 0.00 H new TER 596 LYS A 38