USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 3 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0707 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0.0023) USER MOD Single : A 9 THR OG1 : rot -95:sc= 1.36 USER MOD Single : A 11 SER OG : rot 180:sc= -0.106 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 2.51 (180deg=1.73) USER MOD Single : A 18 TYR OH : rot 100:sc= -2.17 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 4:sc= 0.787 USER MOD Single : A 38 SER OG : rot -170:sc= -0.441 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 43 SER OG : rot 85:sc= 1.26 USER MOD Single : A 45 LYS NZ :NH3+ -120:sc=-0.00514 (180deg=-1.62) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.6!) USER MOD Single : A 65 ASN : amide:sc= -0.946 K(o=-0.95,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 15.072 7.372 0.688 1.00 0.00 N ATOM 15 CA ALA A 2 13.788 7.164 0.041 1.00 0.00 C ATOM 16 C ALA A 2 13.881 6.048 -0.988 1.00 0.00 C ATOM 17 O ALA A 2 14.688 6.115 -1.919 1.00 0.00 O ATOM 18 CB ALA A 2 13.308 8.455 -0.609 1.00 0.00 C ATOM 0 HA ALA A 2 13.063 6.868 0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.345 8.284 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.201 9.228 0.152 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.034 8.778 -1.355 1.00 0.00 H new ATOM 24 N THR A 3 13.072 5.020 -0.806 1.00 0.00 N ATOM 25 CA THR A 3 13.046 3.895 -1.721 1.00 0.00 C ATOM 26 C THR A 3 12.171 4.195 -2.934 1.00 0.00 C ATOM 27 O THR A 3 11.109 4.809 -2.807 1.00 0.00 O ATOM 28 CB THR A 3 12.515 2.642 -1.008 1.00 0.00 C ATOM 29 OG1 THR A 3 12.108 2.986 0.326 1.00 0.00 O ATOM 30 CG2 THR A 3 13.577 1.555 -0.955 1.00 0.00 C ATOM 0 H THR A 3 12.420 4.942 -0.026 1.00 0.00 H new ATOM 0 HA THR A 3 14.066 3.718 -2.060 1.00 0.00 H new ATOM 0 HB THR A 3 11.662 2.260 -1.568 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.768 2.187 0.780 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.176 0.679 -0.445 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.870 1.283 -1.969 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.448 1.923 -0.413 1.00 0.00 H new ATOM 38 N THR A 4 12.625 3.776 -4.108 1.00 0.00 N ATOM 39 CA THR A 4 11.856 3.950 -5.331 1.00 0.00 C ATOM 40 C THR A 4 10.776 2.876 -5.428 1.00 0.00 C ATOM 41 O THR A 4 11.076 1.686 -5.573 1.00 0.00 O ATOM 42 CB THR A 4 12.763 3.888 -6.574 1.00 0.00 C ATOM 43 OG1 THR A 4 14.142 3.924 -6.176 1.00 0.00 O ATOM 44 CG2 THR A 4 12.470 5.047 -7.515 1.00 0.00 C ATOM 0 H THR A 4 13.524 3.312 -4.238 1.00 0.00 H new ATOM 0 HA THR A 4 11.389 4.934 -5.297 1.00 0.00 H new ATOM 0 HB THR A 4 12.561 2.955 -7.100 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.713 3.882 -6.971 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.122 4.983 -8.386 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.430 5.000 -7.837 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.648 5.990 -6.997 1.00 0.00 H new ATOM 52 N ILE A 5 9.526 3.301 -5.341 1.00 0.00 N ATOM 53 CA ILE A 5 8.405 2.382 -5.255 1.00 0.00 C ATOM 54 C ILE A 5 7.957 1.878 -6.625 1.00 0.00 C ATOM 55 O ILE A 5 7.739 2.660 -7.556 1.00 0.00 O ATOM 56 CB ILE A 5 7.205 3.039 -4.539 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.579 3.393 -3.099 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.992 2.119 -4.569 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.569 4.280 -2.407 1.00 0.00 C ATOM 0 H ILE A 5 9.262 4.286 -5.328 1.00 0.00 H new ATOM 0 HA ILE A 5 8.755 1.527 -4.677 1.00 0.00 H new ATOM 0 HB ILE A 5 6.946 3.957 -5.066 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.693 2.473 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.548 3.892 -3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.157 2.601 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.716 1.914 -5.603 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.233 1.183 -4.066 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.903 4.488 -1.390 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.471 5.217 -2.955 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.603 3.776 -2.376 1.00 0.00 H new ATOM 71 N GLY A 6 7.837 0.563 -6.725 1.00 0.00 N ATOM 72 CA GLY A 6 7.232 -0.067 -7.877 1.00 0.00 C ATOM 73 C GLY A 6 6.175 -1.053 -7.427 1.00 0.00 C ATOM 74 O GLY A 6 6.366 -1.715 -6.410 1.00 0.00 O ATOM 0 H GLY A 6 8.156 -0.091 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.786 0.689 -8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.994 -0.580 -8.464 1.00 0.00 H new ATOM 78 N PRO A 7 5.047 -1.170 -8.147 1.00 0.00 N ATOM 79 CA PRO A 7 3.919 -2.035 -7.753 1.00 0.00 C ATOM 80 C PRO A 7 4.305 -3.504 -7.569 1.00 0.00 C ATOM 81 O PRO A 7 3.611 -4.252 -6.886 1.00 0.00 O ATOM 82 CB PRO A 7 2.925 -1.893 -8.916 1.00 0.00 C ATOM 83 CG PRO A 7 3.718 -1.316 -10.038 1.00 0.00 C ATOM 84 CD PRO A 7 4.764 -0.456 -9.395 1.00 0.00 C ATOM 0 HA PRO A 7 3.522 -1.733 -6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.499 -2.858 -9.190 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.093 -1.242 -8.646 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.173 -2.102 -10.640 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.085 -0.730 -10.704 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.653 -0.365 -10.019 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.399 0.554 -9.210 1.00 0.00 H new ATOM 92 N ASN A 8 5.423 -3.908 -8.166 1.00 0.00 N ATOM 93 CA ASN A 8 5.873 -5.297 -8.091 1.00 0.00 C ATOM 94 C ASN A 8 6.630 -5.572 -6.793 1.00 0.00 C ATOM 95 O ASN A 8 7.376 -6.544 -6.692 1.00 0.00 O ATOM 96 CB ASN A 8 6.761 -5.634 -9.293 1.00 0.00 C ATOM 97 CG ASN A 8 6.529 -7.043 -9.811 1.00 0.00 C ATOM 98 OD1 ASN A 8 7.164 -7.994 -9.361 1.00 0.00 O ATOM 99 ND2 ASN A 8 5.636 -7.183 -10.777 1.00 0.00 N ATOM 0 H ASN A 8 6.034 -3.295 -8.706 1.00 0.00 H new ATOM 0 HA ASN A 8 4.987 -5.932 -8.107 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.569 -4.920 -10.094 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.808 -5.522 -9.010 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.455 -8.105 -11.174 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.129 -6.369 -11.124 1.00 0.00 H new ATOM 106 N THR A 9 6.436 -4.710 -5.802 1.00 0.00 N ATOM 107 CA THR A 9 7.053 -4.891 -4.499 1.00 0.00 C ATOM 108 C THR A 9 6.406 -6.063 -3.776 1.00 0.00 C ATOM 109 O THR A 9 7.085 -6.904 -3.189 1.00 0.00 O ATOM 110 CB THR A 9 6.906 -3.622 -3.641 1.00 0.00 C ATOM 111 OG1 THR A 9 5.818 -2.834 -4.135 1.00 0.00 O ATOM 112 CG2 THR A 9 8.186 -2.801 -3.666 1.00 0.00 C ATOM 0 H THR A 9 5.853 -3.876 -5.879 1.00 0.00 H new ATOM 0 HA THR A 9 8.113 -5.092 -4.652 1.00 0.00 H new ATOM 0 HB THR A 9 6.708 -3.920 -2.611 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.161 -2.150 -4.747 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.058 -1.909 -3.053 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.009 -3.398 -3.272 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.410 -2.507 -4.691 1.00 0.00 H new ATOM 120 N CYS A 10 5.086 -6.109 -3.839 1.00 0.00 N ATOM 121 CA CYS A 10 4.323 -7.201 -3.261 1.00 0.00 C ATOM 122 C CYS A 10 3.631 -7.979 -4.373 1.00 0.00 C ATOM 123 O CYS A 10 3.026 -7.389 -5.266 1.00 0.00 O ATOM 124 CB CYS A 10 3.301 -6.653 -2.268 1.00 0.00 C ATOM 125 SG CYS A 10 3.508 -4.877 -1.904 1.00 0.00 S ATOM 0 H CYS A 10 4.516 -5.394 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 10 4.993 -7.874 -2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.299 -6.819 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.374 -7.216 -1.338 1.00 0.00 H new ATOM 130 N SER A 11 3.738 -9.302 -4.333 1.00 0.00 N ATOM 131 CA SER A 11 3.224 -10.138 -5.411 1.00 0.00 C ATOM 132 C SER A 11 2.763 -11.495 -4.886 1.00 0.00 C ATOM 133 O SER A 11 2.644 -12.457 -5.642 1.00 0.00 O ATOM 134 CB SER A 11 4.294 -10.331 -6.493 1.00 0.00 C ATOM 135 OG SER A 11 5.215 -9.248 -6.508 1.00 0.00 O ATOM 0 H SER A 11 4.174 -9.817 -3.569 1.00 0.00 H new ATOM 0 HA SER A 11 2.363 -9.630 -5.846 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.829 -11.264 -6.316 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.816 -10.418 -7.469 1.00 0.00 H new ATOM 0 HG SER A 11 5.886 -9.399 -7.206 1.00 0.00 H new ATOM 141 N ILE A 12 2.527 -11.577 -3.585 1.00 0.00 N ATOM 142 CA ILE A 12 1.957 -12.780 -2.996 1.00 0.00 C ATOM 143 C ILE A 12 0.464 -12.779 -3.247 1.00 0.00 C ATOM 144 O ILE A 12 -0.068 -13.595 -3.996 1.00 0.00 O ATOM 145 CB ILE A 12 2.192 -12.859 -1.475 1.00 0.00 C ATOM 146 CG1 ILE A 12 3.516 -12.204 -1.086 1.00 0.00 C ATOM 147 CG2 ILE A 12 2.153 -14.305 -1.017 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.425 -11.371 0.173 1.00 0.00 C ATOM 0 H ILE A 12 2.720 -10.829 -2.919 1.00 0.00 H new ATOM 0 HA ILE A 12 2.446 -13.638 -3.457 1.00 0.00 H new ATOM 0 HB ILE A 12 1.393 -12.310 -0.976 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.270 -12.979 -0.947 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.856 -11.573 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.320 -14.350 0.059 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.179 -14.735 -1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.932 -14.870 -1.529 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.400 -10.935 0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.695 -10.574 0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.115 -12.003 1.005 1.00 0.00 H new ATOM 160 N ASP A 13 -0.201 -11.845 -2.599 1.00 0.00 N ATOM 161 CA ASP A 13 -1.600 -11.570 -2.853 1.00 0.00 C ATOM 162 C ASP A 13 -1.689 -10.346 -3.749 1.00 0.00 C ATOM 163 O ASP A 13 -0.675 -9.911 -4.300 1.00 0.00 O ATOM 164 CB ASP A 13 -2.318 -11.310 -1.525 1.00 0.00 C ATOM 165 CG ASP A 13 -3.820 -11.542 -1.589 1.00 0.00 C ATOM 166 OD1 ASP A 13 -4.359 -11.707 -2.707 1.00 0.00 O ATOM 167 OD2 ASP A 13 -4.466 -11.552 -0.523 1.00 0.00 O ATOM 0 H ASP A 13 0.215 -11.254 -1.879 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.075 -12.420 -3.343 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.891 -11.957 -0.758 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.130 -10.282 -1.215 1.00 0.00 H new ATOM 172 N ASP A 14 -2.874 -9.777 -3.881 1.00 0.00 N ATOM 173 CA ASP A 14 -3.021 -8.491 -4.549 1.00 0.00 C ATOM 174 C ASP A 14 -2.635 -7.383 -3.575 1.00 0.00 C ATOM 175 O ASP A 14 -3.362 -6.407 -3.386 1.00 0.00 O ATOM 176 CB ASP A 14 -4.452 -8.285 -5.061 1.00 0.00 C ATOM 177 CG ASP A 14 -4.555 -7.155 -6.075 1.00 0.00 C ATOM 178 OD1 ASP A 14 -3.776 -7.148 -7.050 1.00 0.00 O ATOM 179 OD2 ASP A 14 -5.423 -6.272 -5.903 1.00 0.00 O ATOM 0 H ASP A 14 -3.746 -10.180 -3.537 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.363 -8.466 -5.417 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.808 -9.210 -5.516 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.108 -8.072 -4.217 1.00 0.00 H new ATOM 184 N TYR A 15 -1.487 -7.570 -2.937 1.00 0.00 N ATOM 185 CA TYR A 15 -0.980 -6.632 -1.956 1.00 0.00 C ATOM 186 C TYR A 15 -0.333 -5.457 -2.658 1.00 0.00 C ATOM 187 O TYR A 15 0.564 -5.637 -3.481 1.00 0.00 O ATOM 188 CB TYR A 15 0.046 -7.322 -1.052 1.00 0.00 C ATOM 189 CG TYR A 15 -0.555 -8.090 0.105 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.811 -7.770 0.604 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.137 -9.140 0.694 1.00 0.00 C ATOM 192 CE1 TYR A 15 -2.357 -8.470 1.664 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.403 -9.845 1.754 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.650 -9.510 2.231 1.00 0.00 C ATOM 195 OH TYR A 15 -2.189 -10.211 3.284 1.00 0.00 O ATOM 0 H TYR A 15 -0.884 -8.379 -3.088 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.809 -6.275 -1.345 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.642 -8.006 -1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.728 -6.569 -0.657 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.370 -6.961 0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.113 -9.410 0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.332 -8.204 2.046 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.151 -10.655 2.206 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.564 -10.911 3.565 1.00 0.00 H new ATOM 205 N LYS A 16 -0.794 -4.264 -2.348 1.00 0.00 N ATOM 206 CA LYS A 16 -0.240 -3.063 -2.941 1.00 0.00 C ATOM 207 C LYS A 16 0.715 -2.397 -1.966 1.00 0.00 C ATOM 208 O LYS A 16 0.531 -2.493 -0.748 1.00 0.00 O ATOM 209 CB LYS A 16 -1.348 -2.082 -3.341 1.00 0.00 C ATOM 210 CG LYS A 16 -2.735 -2.698 -3.395 1.00 0.00 C ATOM 211 CD LYS A 16 -3.019 -3.317 -4.754 1.00 0.00 C ATOM 212 CE LYS A 16 -4.263 -2.719 -5.391 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.418 -3.653 -5.349 1.00 0.00 N ATOM 0 H LYS A 16 -1.553 -4.099 -1.687 1.00 0.00 H new ATOM 0 HA LYS A 16 0.303 -3.348 -3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.358 -1.254 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.111 -1.662 -4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.826 -3.460 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.482 -1.934 -3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.163 -3.163 -5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.147 -4.394 -4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.525 -1.795 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.048 -2.455 -6.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.127 -3.361 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.093 -4.617 -5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.844 -3.636 -4.400 1.00 0.00 H new ATOM 227 N PRO A 17 1.757 -1.735 -2.483 1.00 0.00 N ATOM 228 CA PRO A 17 2.696 -0.993 -1.652 1.00 0.00 C ATOM 229 C PRO A 17 2.018 0.211 -1.018 1.00 0.00 C ATOM 230 O PRO A 17 1.457 1.059 -1.713 1.00 0.00 O ATOM 231 CB PRO A 17 3.796 -0.559 -2.626 1.00 0.00 C ATOM 232 CG PRO A 17 3.173 -0.617 -3.980 1.00 0.00 C ATOM 233 CD PRO A 17 2.095 -1.663 -3.914 1.00 0.00 C ATOM 0 HA PRO A 17 3.086 -1.586 -0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.148 0.447 -2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.660 -1.220 -2.563 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.756 0.352 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.915 -0.873 -4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.230 -1.383 -4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.447 -2.624 -4.290 1.00 0.00 H new ATOM 241 N TYR A 18 2.038 0.271 0.298 1.00 0.00 N ATOM 242 CA TYR A 18 1.328 1.314 1.011 1.00 0.00 C ATOM 243 C TYR A 18 2.253 2.083 1.938 1.00 0.00 C ATOM 244 O TYR A 18 2.914 1.503 2.795 1.00 0.00 O ATOM 245 CB TYR A 18 0.174 0.705 1.803 1.00 0.00 C ATOM 246 CG TYR A 18 -1.077 0.543 0.982 1.00 0.00 C ATOM 247 CD1 TYR A 18 -1.755 1.653 0.498 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.571 -0.714 0.676 1.00 0.00 C ATOM 249 CE1 TYR A 18 -2.892 1.514 -0.265 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.713 -0.864 -0.085 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.367 0.253 -0.556 1.00 0.00 C ATOM 252 OH TYR A 18 -4.494 0.107 -1.325 1.00 0.00 O ATOM 0 H TYR A 18 2.537 -0.389 0.895 1.00 0.00 H new ATOM 0 HA TYR A 18 0.934 2.018 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.478 -0.268 2.189 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.042 1.336 2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.384 2.642 0.724 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.055 -1.591 1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.409 2.388 -0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.091 -1.850 -0.310 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.236 -0.107 -2.246 1.00 0.00 H new ATOM 262 N CYS A 19 2.289 3.393 1.761 1.00 0.00 N ATOM 263 CA CYS A 19 3.097 4.252 2.607 1.00 0.00 C ATOM 264 C CYS A 19 2.310 4.655 3.845 1.00 0.00 C ATOM 265 O CYS A 19 1.643 5.691 3.867 1.00 0.00 O ATOM 266 CB CYS A 19 3.546 5.495 1.834 1.00 0.00 C ATOM 267 SG CYS A 19 4.963 5.205 0.726 1.00 0.00 S ATOM 0 H CYS A 19 1.766 3.885 1.037 1.00 0.00 H new ATOM 0 HA CYS A 19 3.984 3.701 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.707 5.867 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.808 6.278 2.545 1.00 0.00 H new ATOM 272 N CYS A 20 2.367 3.813 4.862 1.00 0.00 N ATOM 273 CA CYS A 20 1.711 4.104 6.125 1.00 0.00 C ATOM 274 C CYS A 20 2.523 5.129 6.893 1.00 0.00 C ATOM 275 O CYS A 20 3.528 4.797 7.526 1.00 0.00 O ATOM 276 CB CYS A 20 1.540 2.826 6.950 1.00 0.00 C ATOM 277 SG CYS A 20 0.677 1.484 6.072 1.00 0.00 S ATOM 0 H CYS A 20 2.861 2.921 4.838 1.00 0.00 H new ATOM 0 HA CYS A 20 0.720 4.511 5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.523 2.471 7.258 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.988 3.064 7.859 1.00 0.00 H new ATOM 282 N GLN A 21 2.097 6.379 6.811 1.00 0.00 N ATOM 283 CA GLN A 21 2.827 7.476 7.424 1.00 0.00 C ATOM 284 C GLN A 21 2.789 7.364 8.939 1.00 0.00 C ATOM 285 O GLN A 21 1.830 6.844 9.511 1.00 0.00 O ATOM 286 CB GLN A 21 2.253 8.816 6.965 1.00 0.00 C ATOM 287 CG GLN A 21 2.402 9.048 5.470 1.00 0.00 C ATOM 288 CD GLN A 21 2.718 10.490 5.125 1.00 0.00 C ATOM 289 OE1 GLN A 21 3.858 10.939 5.252 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.710 11.220 4.681 1.00 0.00 N ATOM 0 H GLN A 21 1.246 6.660 6.324 1.00 0.00 H new ATOM 0 HA GLN A 21 3.868 7.420 7.107 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.197 8.862 7.230 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.752 9.622 7.503 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.194 8.406 5.085 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.480 8.753 4.968 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.782 10.807 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.860 12.197 4.428 1.00 0.00 H new ATOM 366 N SER A 28 -5.903 3.266 13.162 1.00 0.00 N ATOM 367 CA SER A 28 -6.129 3.091 11.743 1.00 0.00 C ATOM 368 C SER A 28 -5.134 3.947 10.966 1.00 0.00 C ATOM 369 O SER A 28 -5.067 5.163 11.158 1.00 0.00 O ATOM 370 CB SER A 28 -7.567 3.480 11.403 1.00 0.00 C ATOM 371 OG SER A 28 -8.307 3.760 12.583 1.00 0.00 O ATOM 0 HA SER A 28 -5.981 2.047 11.466 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.568 4.354 10.752 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.046 2.671 10.851 1.00 0.00 H new ATOM 0 HG SER A 28 -7.716 3.697 13.362 1.00 0.00 H new ATOM 377 N LEU A 29 -4.353 3.310 10.105 1.00 0.00 N ATOM 378 CA LEU A 29 -3.275 3.996 9.403 1.00 0.00 C ATOM 379 C LEU A 29 -3.726 4.499 8.039 1.00 0.00 C ATOM 380 O LEU A 29 -4.402 3.788 7.289 1.00 0.00 O ATOM 381 CB LEU A 29 -2.063 3.075 9.233 1.00 0.00 C ATOM 382 CG LEU A 29 -2.128 1.754 10.000 1.00 0.00 C ATOM 383 CD1 LEU A 29 -1.880 0.584 9.062 1.00 0.00 C ATOM 384 CD2 LEU A 29 -1.122 1.750 11.143 1.00 0.00 C ATOM 0 H LEU A 29 -4.445 2.320 9.875 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.992 4.855 10.012 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.943 2.854 8.172 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.171 3.615 9.549 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.126 1.648 10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.930 -0.349 9.623 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.639 0.578 8.280 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.893 0.683 8.610 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.183 0.802 11.678 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.116 1.877 10.743 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.346 2.568 11.828 1.00 0.00 H new ATOM 396 N GLY A 30 -3.343 5.728 7.725 1.00 0.00 N ATOM 397 CA GLY A 30 -3.655 6.299 6.433 1.00 0.00 C ATOM 398 C GLY A 30 -2.556 6.030 5.424 1.00 0.00 C ATOM 399 O GLY A 30 -1.802 6.935 5.057 1.00 0.00 O ATOM 0 H GLY A 30 -2.818 6.343 8.347 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.594 5.883 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.801 7.374 6.535 1.00 0.00 H new ATOM 403 N CYS A 31 -2.454 4.779 4.996 1.00 0.00 N ATOM 404 CA CYS A 31 -1.437 4.372 4.043 1.00 0.00 C ATOM 405 C CYS A 31 -1.833 4.753 2.624 1.00 0.00 C ATOM 406 O CYS A 31 -2.756 4.179 2.048 1.00 0.00 O ATOM 407 CB CYS A 31 -1.206 2.862 4.130 1.00 0.00 C ATOM 408 SG CYS A 31 -1.205 2.203 5.829 1.00 0.00 S ATOM 0 H CYS A 31 -3.070 4.025 5.298 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.513 4.893 4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.980 2.354 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.252 2.624 3.659 1.00 0.00 H new ATOM 413 N VAL A 32 -1.130 5.726 2.068 1.00 0.00 N ATOM 414 CA VAL A 32 -1.354 6.126 0.690 1.00 0.00 C ATOM 415 C VAL A 32 -0.673 5.139 -0.247 1.00 0.00 C ATOM 416 O VAL A 32 0.404 4.624 0.066 1.00 0.00 O ATOM 417 CB VAL A 32 -0.828 7.552 0.406 1.00 0.00 C ATOM 418 CG1 VAL A 32 -1.862 8.593 0.804 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.492 7.806 1.126 1.00 0.00 C ATOM 0 H VAL A 32 -0.401 6.252 2.549 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.431 6.128 0.519 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.647 7.635 -0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.473 9.590 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.777 8.434 0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.079 8.502 1.868 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.837 8.817 0.907 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.347 7.697 2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.237 7.087 0.785 1.00 0.00 H new ATOM 429 N VAL A 33 -1.306 4.859 -1.375 1.00 0.00 N ATOM 430 CA VAL A 33 -0.771 3.891 -2.325 1.00 0.00 C ATOM 431 C VAL A 33 0.565 4.357 -2.894 1.00 0.00 C ATOM 432 O VAL A 33 0.727 5.519 -3.271 1.00 0.00 O ATOM 433 CB VAL A 33 -1.764 3.607 -3.479 1.00 0.00 C ATOM 434 CG1 VAL A 33 -2.103 4.880 -4.241 1.00 0.00 C ATOM 435 CG2 VAL A 33 -1.211 2.543 -4.422 1.00 0.00 C ATOM 0 H VAL A 33 -2.189 5.286 -1.657 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.615 2.963 -1.774 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.685 3.227 -3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.802 4.648 -5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.558 5.601 -3.561 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.192 5.305 -4.664 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.926 2.361 -5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.269 2.888 -4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.043 1.619 -3.869 1.00 0.00 H new ATOM 445 N GLY A 34 1.529 3.453 -2.912 1.00 0.00 N ATOM 446 CA GLY A 34 2.807 3.743 -3.515 1.00 0.00 C ATOM 447 C GLY A 34 2.730 3.656 -5.021 1.00 0.00 C ATOM 448 O GLY A 34 2.633 2.566 -5.586 1.00 0.00 O ATOM 0 H GLY A 34 1.446 2.517 -2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.133 4.741 -3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.555 3.042 -3.145 1.00 0.00 H new ATOM 452 N VAL A 35 2.755 4.807 -5.675 1.00 0.00 N ATOM 453 CA VAL A 35 2.629 4.861 -7.120 1.00 0.00 C ATOM 454 C VAL A 35 3.953 4.508 -7.784 1.00 0.00 C ATOM 455 O VAL A 35 5.017 4.622 -7.172 1.00 0.00 O ATOM 456 CB VAL A 35 2.173 6.255 -7.604 1.00 0.00 C ATOM 457 CG1 VAL A 35 1.413 6.145 -8.919 1.00 0.00 C ATOM 458 CG2 VAL A 35 1.313 6.940 -6.550 1.00 0.00 C ATOM 0 H VAL A 35 2.862 5.717 -5.226 1.00 0.00 H new ATOM 0 HA VAL A 35 1.869 4.133 -7.403 1.00 0.00 H new ATOM 0 HB VAL A 35 3.063 6.863 -7.768 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.101 7.138 -9.243 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.060 5.703 -9.677 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.534 5.515 -8.780 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.004 7.920 -6.913 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.431 6.332 -6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.888 7.058 -5.632 1.00 0.00 H new ATOM 468 N ILE A 36 3.877 4.065 -9.027 1.00 0.00 N ATOM 469 CA ILE A 36 5.064 3.710 -9.786 1.00 0.00 C ATOM 470 C ILE A 36 5.929 4.942 -10.012 1.00 0.00 C ATOM 471 O ILE A 36 5.516 5.885 -10.691 1.00 0.00 O ATOM 472 CB ILE A 36 4.701 3.088 -11.152 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.407 2.271 -11.049 1.00 0.00 C ATOM 474 CG2 ILE A 36 5.842 2.216 -11.652 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.202 2.957 -11.656 1.00 0.00 C ATOM 0 H ILE A 36 3.001 3.942 -9.534 1.00 0.00 H new ATOM 0 HA ILE A 36 5.614 2.970 -9.205 1.00 0.00 H new ATOM 0 HB ILE A 36 4.538 3.895 -11.867 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.554 1.311 -11.543 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.203 2.061 -9.999 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.574 1.783 -12.616 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.741 2.822 -11.764 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.030 1.417 -10.935 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.326 2.319 -11.545 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.028 3.905 -11.146 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.384 3.143 -12.715 1.00 0.00 H new ATOM 487 N GLY A 37 7.112 4.941 -9.420 1.00 0.00 N ATOM 488 CA GLY A 37 8.001 6.076 -9.552 1.00 0.00 C ATOM 489 C GLY A 37 7.898 7.024 -8.374 1.00 0.00 C ATOM 490 O GLY A 37 8.430 8.136 -8.413 1.00 0.00 O ATOM 0 H GLY A 37 7.473 4.176 -8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.028 5.722 -9.643 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.767 6.614 -10.471 1.00 0.00 H new ATOM 494 N SER A 38 7.202 6.596 -7.330 1.00 0.00 N ATOM 495 CA SER A 38 7.094 7.383 -6.114 1.00 0.00 C ATOM 496 C SER A 38 8.132 6.926 -5.094 1.00 0.00 C ATOM 497 O SER A 38 8.829 5.932 -5.307 1.00 0.00 O ATOM 498 CB SER A 38 5.682 7.267 -5.538 1.00 0.00 C ATOM 499 OG SER A 38 4.728 7.828 -6.424 1.00 0.00 O ATOM 0 H SER A 38 6.704 5.706 -7.303 1.00 0.00 H new ATOM 0 HA SER A 38 7.286 8.429 -6.351 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.444 6.219 -5.356 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.634 7.776 -4.575 1.00 0.00 H new ATOM 0 HG SER A 38 3.859 7.887 -5.974 1.00 0.00 H new ATOM 505 N GLN A 39 8.247 7.656 -3.996 1.00 0.00 N ATOM 506 CA GLN A 39 9.205 7.322 -2.954 1.00 0.00 C ATOM 507 C GLN A 39 8.507 7.260 -1.600 1.00 0.00 C ATOM 508 O GLN A 39 7.394 7.769 -1.443 1.00 0.00 O ATOM 509 CB GLN A 39 10.338 8.351 -2.919 1.00 0.00 C ATOM 510 CG GLN A 39 11.424 8.093 -3.954 1.00 0.00 C ATOM 511 CD GLN A 39 12.440 9.213 -4.032 1.00 0.00 C ATOM 512 OE1 GLN A 39 12.096 10.390 -3.923 1.00 0.00 O ATOM 513 NE2 GLN A 39 13.700 8.858 -4.222 1.00 0.00 N ATOM 0 H GLN A 39 7.687 8.486 -3.803 1.00 0.00 H new ATOM 0 HA GLN A 39 9.633 6.344 -3.175 1.00 0.00 H new ATOM 0 HB2 GLN A 39 9.921 9.345 -3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.787 8.352 -1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 39 11.935 7.161 -3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.962 7.959 -4.932 1.00 0.00 H new ATOM 0 HE21 GLN A 39 13.945 7.871 -4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 39 14.427 9.571 -4.283 1.00 0.00 H new ATOM 522 N CYS A 40 9.152 6.639 -0.628 1.00 0.00 N ATOM 523 CA CYS A 40 8.570 6.497 0.696 1.00 0.00 C ATOM 524 C CYS A 40 9.603 6.772 1.777 1.00 0.00 C ATOM 525 O CYS A 40 10.790 6.487 1.602 1.00 0.00 O ATOM 526 CB CYS A 40 7.994 5.091 0.879 1.00 0.00 C ATOM 527 SG CYS A 40 6.545 5.020 1.986 1.00 0.00 S ATOM 0 H CYS A 40 10.079 6.225 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 40 7.767 7.228 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.712 4.695 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.773 4.439 1.275 1.00 0.00 H new ATOM 532 N GLY A 41 9.145 7.333 2.891 1.00 0.00 N ATOM 533 CA GLY A 41 10.023 7.598 4.011 1.00 0.00 C ATOM 534 C GLY A 41 9.381 7.224 5.332 1.00 0.00 C ATOM 535 O GLY A 41 9.741 7.754 6.384 1.00 0.00 O ATOM 0 H GLY A 41 8.174 7.610 3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.950 7.038 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.288 8.655 4.022 1.00 0.00 H new ATOM 539 N ALA A 42 8.422 6.307 5.273 1.00 0.00 N ATOM 540 CA ALA A 42 7.715 5.858 6.461 1.00 0.00 C ATOM 541 C ALA A 42 7.546 4.341 6.425 1.00 0.00 C ATOM 542 O ALA A 42 8.363 3.636 5.828 1.00 0.00 O ATOM 543 CB ALA A 42 6.366 6.558 6.566 1.00 0.00 C ATOM 0 H ALA A 42 8.117 5.859 4.409 1.00 0.00 H new ATOM 0 HA ALA A 42 8.299 6.116 7.345 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.846 6.213 7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.519 7.635 6.628 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.767 6.327 5.686 1.00 0.00 H new ATOM 549 N SER A 43 6.491 3.844 7.055 1.00 0.00 N ATOM 550 CA SER A 43 6.215 2.416 7.079 1.00 0.00 C ATOM 551 C SER A 43 5.627 1.951 5.749 1.00 0.00 C ATOM 552 O SER A 43 4.410 1.971 5.554 1.00 0.00 O ATOM 553 CB SER A 43 5.250 2.094 8.222 1.00 0.00 C ATOM 554 OG SER A 43 5.104 3.211 9.089 1.00 0.00 O ATOM 0 H SER A 43 5.810 4.412 7.558 1.00 0.00 H new ATOM 0 HA SER A 43 7.154 1.886 7.239 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.278 1.814 7.815 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.619 1.237 8.785 1.00 0.00 H new ATOM 0 HG SER A 43 4.423 3.818 8.729 1.00 0.00 H new ATOM 560 N VAL A 44 6.496 1.558 4.829 1.00 0.00 N ATOM 561 CA VAL A 44 6.052 1.021 3.553 1.00 0.00 C ATOM 562 C VAL A 44 5.643 -0.440 3.724 1.00 0.00 C ATOM 563 O VAL A 44 6.475 -1.321 3.963 1.00 0.00 O ATOM 564 CB VAL A 44 7.136 1.168 2.453 1.00 0.00 C ATOM 565 CG1 VAL A 44 8.503 0.723 2.956 1.00 0.00 C ATOM 566 CG2 VAL A 44 6.745 0.396 1.198 1.00 0.00 C ATOM 0 H VAL A 44 7.509 1.601 4.942 1.00 0.00 H new ATOM 0 HA VAL A 44 5.188 1.599 3.224 1.00 0.00 H new ATOM 0 HB VAL A 44 7.204 2.225 2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 44 9.239 0.839 2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 44 8.793 1.334 3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.457 -0.323 3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.521 0.515 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.633 -0.661 1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 44 5.801 0.781 0.813 1.00 0.00 H new ATOM 576 N LYS A 45 4.347 -0.681 3.645 1.00 0.00 N ATOM 577 CA LYS A 45 3.800 -2.010 3.849 1.00 0.00 C ATOM 578 C LYS A 45 3.112 -2.506 2.586 1.00 0.00 C ATOM 579 O LYS A 45 3.136 -1.839 1.554 1.00 0.00 O ATOM 580 CB LYS A 45 2.809 -2.002 5.017 1.00 0.00 C ATOM 581 CG LYS A 45 3.430 -1.613 6.348 1.00 0.00 C ATOM 582 CD LYS A 45 3.029 -2.577 7.454 1.00 0.00 C ATOM 583 CE LYS A 45 1.738 -2.146 8.128 1.00 0.00 C ATOM 584 NZ LYS A 45 0.961 -3.309 8.640 1.00 0.00 N ATOM 0 H LYS A 45 3.648 0.033 3.439 1.00 0.00 H new ATOM 0 HA LYS A 45 4.621 -2.686 4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.999 -1.309 4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.364 -2.993 5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.516 -1.598 6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.119 -0.603 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.908 -3.578 7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.826 -2.634 8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.967 -1.472 8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.128 -1.586 7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.027 -3.331 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.472 -4.189 8.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.840 -3.220 9.669 1.00 0.00 H new ATOM 598 N CYS A 46 2.493 -3.671 2.682 1.00 0.00 N ATOM 599 CA CYS A 46 1.775 -4.258 1.558 1.00 0.00 C ATOM 600 C CYS A 46 0.425 -4.782 2.030 1.00 0.00 C ATOM 601 O CYS A 46 0.350 -5.850 2.643 1.00 0.00 O ATOM 602 CB CYS A 46 2.588 -5.393 0.932 1.00 0.00 C ATOM 603 SG CYS A 46 4.080 -4.848 0.043 1.00 0.00 S ATOM 0 H CYS A 46 2.472 -4.234 3.532 1.00 0.00 H new ATOM 0 HA CYS A 46 1.620 -3.489 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.882 -6.089 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.949 -5.943 0.241 1.00 0.00 H new ATOM 608 N CYS A 47 -0.630 -4.029 1.754 1.00 0.00 N ATOM 609 CA CYS A 47 -1.957 -4.348 2.268 1.00 0.00 C ATOM 610 C CYS A 47 -2.954 -4.535 1.136 1.00 0.00 C ATOM 611 O CYS A 47 -2.665 -4.213 -0.022 1.00 0.00 O ATOM 612 CB CYS A 47 -2.444 -3.227 3.190 1.00 0.00 C ATOM 613 SG CYS A 47 -2.168 -3.524 4.967 1.00 0.00 S ATOM 0 H CYS A 47 -0.594 -3.190 1.175 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.885 -5.282 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.943 -2.301 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.510 -3.076 3.023 1.00 0.00 H new ATOM 618 N LYS A 48 -4.114 -5.078 1.474 1.00 0.00 N ATOM 619 CA LYS A 48 -5.221 -5.171 0.538 1.00 0.00 C ATOM 620 C LYS A 48 -6.041 -3.887 0.594 1.00 0.00 C ATOM 621 O LYS A 48 -6.168 -3.274 1.654 1.00 0.00 O ATOM 622 CB LYS A 48 -6.120 -6.361 0.891 1.00 0.00 C ATOM 623 CG LYS A 48 -5.703 -7.676 0.251 1.00 0.00 C ATOM 624 CD LYS A 48 -6.788 -8.236 -0.668 1.00 0.00 C ATOM 625 CE LYS A 48 -8.185 -8.031 -0.094 1.00 0.00 C ATOM 626 NZ LYS A 48 -9.210 -8.857 -0.789 1.00 0.00 N ATOM 0 H LYS A 48 -4.312 -5.463 2.397 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.822 -5.314 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.129 -6.485 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.141 -6.131 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.786 -7.527 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.478 -8.403 1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.722 -7.753 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.614 -9.300 -0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.179 -8.281 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -8.456 -6.978 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -10.143 -8.683 -0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.236 -8.602 -1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.968 -9.864 -0.693 1.00 0.00 H new ATOM 640 N ASP A 49 -6.586 -3.473 -0.538 1.00 0.00 N ATOM 641 CA ASP A 49 -7.478 -2.318 -0.569 1.00 0.00 C ATOM 642 C ASP A 49 -8.922 -2.785 -0.497 1.00 0.00 C ATOM 643 O ASP A 49 -9.814 -2.040 -0.079 1.00 0.00 O ATOM 644 CB ASP A 49 -7.248 -1.462 -1.824 1.00 0.00 C ATOM 645 CG ASP A 49 -7.591 -2.177 -3.116 1.00 0.00 C ATOM 646 OD1 ASP A 49 -7.057 -3.280 -3.345 1.00 0.00 O ATOM 647 OD2 ASP A 49 -8.375 -1.629 -3.919 1.00 0.00 O ATOM 0 H ASP A 49 -6.430 -3.914 -1.444 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.259 -1.692 0.296 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.848 -0.555 -1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.204 -1.152 -1.856 1.00 0.00 H new ATOM 761 N LEU A 59 -6.222 6.178 1.312 1.00 0.00 N ATOM 762 CA LEU A 59 -6.705 4.858 1.684 1.00 0.00 C ATOM 763 C LEU A 59 -6.353 4.541 3.131 1.00 0.00 C ATOM 764 O LEU A 59 -5.181 4.464 3.496 1.00 0.00 O ATOM 765 CB LEU A 59 -6.121 3.792 0.755 1.00 0.00 C ATOM 766 CG LEU A 59 -7.138 2.794 0.200 1.00 0.00 C ATOM 767 CD1 LEU A 59 -6.781 2.399 -1.223 1.00 0.00 C ATOM 768 CD2 LEU A 59 -7.228 1.562 1.087 1.00 0.00 C ATOM 0 HA LEU A 59 -7.790 4.855 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.629 4.289 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.352 3.241 1.296 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.114 3.279 0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.517 1.688 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.776 3.286 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.793 1.939 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.958 0.867 0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.253 1.077 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.538 1.857 2.089 1.00 0.00 H new ATOM 780 N ILE A 60 -7.371 4.377 3.952 1.00 0.00 N ATOM 781 CA ILE A 60 -7.173 3.993 5.334 1.00 0.00 C ATOM 782 C ILE A 60 -7.422 2.493 5.487 1.00 0.00 C ATOM 783 O ILE A 60 -8.491 1.987 5.142 1.00 0.00 O ATOM 784 CB ILE A 60 -8.078 4.817 6.284 1.00 0.00 C ATOM 785 CG1 ILE A 60 -7.783 4.475 7.745 1.00 0.00 C ATOM 786 CG2 ILE A 60 -9.554 4.614 5.971 1.00 0.00 C ATOM 787 CD1 ILE A 60 -7.424 5.684 8.582 1.00 0.00 C ATOM 0 H ILE A 60 -8.347 4.504 3.684 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.142 4.208 5.615 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.850 5.870 6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.655 3.987 8.180 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -6.963 3.758 7.785 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -10.157 5.208 6.658 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -9.755 4.928 4.947 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -9.808 3.560 6.084 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.227 5.371 9.607 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.534 6.160 8.170 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -8.252 6.393 8.572 1.00 0.00 H new ATOM 799 N ILE A 61 -6.415 1.773 5.955 1.00 0.00 N ATOM 800 CA ILE A 61 -6.503 0.319 6.027 1.00 0.00 C ATOM 801 C ILE A 61 -6.244 -0.191 7.437 1.00 0.00 C ATOM 802 O ILE A 61 -5.729 0.534 8.292 1.00 0.00 O ATOM 803 CB ILE A 61 -5.511 -0.371 5.059 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.105 0.572 3.929 1.00 0.00 C ATOM 805 CG2 ILE A 61 -6.122 -1.642 4.490 1.00 0.00 C ATOM 806 CD1 ILE A 61 -3.670 0.400 3.489 1.00 0.00 C ATOM 0 H ILE A 61 -5.534 2.165 6.288 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.522 0.066 5.732 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.616 -0.633 5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -5.761 0.407 3.075 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -5.257 1.602 4.253 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -5.412 -2.115 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -6.359 -2.328 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -7.034 -1.396 3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -3.450 1.101 2.684 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.006 0.594 4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -3.518 -0.619 3.134 1.00 0.00 H new ATOM 818 N ASN A 62 -6.617 -1.445 7.669 1.00 0.00 N ATOM 819 CA ASN A 62 -6.381 -2.096 8.945 1.00 0.00 C ATOM 820 C ASN A 62 -4.979 -2.689 8.974 1.00 0.00 C ATOM 821 O ASN A 62 -4.480 -3.167 7.955 1.00 0.00 O ATOM 822 CB ASN A 62 -7.425 -3.188 9.199 1.00 0.00 C ATOM 823 CG ASN A 62 -7.829 -3.262 10.658 1.00 0.00 C ATOM 824 OD1 ASN A 62 -7.256 -2.575 11.504 1.00 0.00 O ATOM 825 ND2 ASN A 62 -8.816 -4.088 10.965 1.00 0.00 N ATOM 0 H ASN A 62 -7.088 -2.032 6.981 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.469 -1.351 9.736 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.307 -2.995 8.588 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.025 -4.152 8.885 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.128 -4.173 11.932 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.265 -4.640 10.234 1.00 0.00 H new ATOM 832 N ALA A 63 -4.361 -2.669 10.146 1.00 0.00 N ATOM 833 CA ALA A 63 -2.956 -3.037 10.290 1.00 0.00 C ATOM 834 C ALA A 63 -2.687 -4.486 9.885 1.00 0.00 C ATOM 835 O ALA A 63 -1.735 -4.766 9.153 1.00 0.00 O ATOM 836 CB ALA A 63 -2.498 -2.797 11.720 1.00 0.00 C ATOM 0 H ALA A 63 -4.814 -2.400 11.019 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.385 -2.404 9.611 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.448 -3.075 11.817 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.619 -1.743 11.969 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -3.098 -3.401 12.400 1.00 0.00 H new ATOM 842 N ALA A 64 -3.533 -5.400 10.345 1.00 0.00 N ATOM 843 CA ALA A 64 -3.302 -6.828 10.138 1.00 0.00 C ATOM 844 C ALA A 64 -3.800 -7.316 8.779 1.00 0.00 C ATOM 845 O ALA A 64 -3.923 -8.518 8.558 1.00 0.00 O ATOM 846 CB ALA A 64 -3.943 -7.636 11.257 1.00 0.00 C ATOM 0 H ALA A 64 -4.384 -5.180 10.863 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.223 -6.979 10.153 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.762 -8.698 11.089 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -3.510 -7.341 12.213 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.017 -7.449 11.272 1.00 0.00 H new ATOM 852 N ASN A 65 -4.081 -6.397 7.864 1.00 0.00 N ATOM 853 CA ASN A 65 -4.452 -6.788 6.504 1.00 0.00 C ATOM 854 C ASN A 65 -3.246 -6.664 5.584 1.00 0.00 C ATOM 855 O ASN A 65 -3.367 -6.650 4.359 1.00 0.00 O ATOM 856 CB ASN A 65 -5.619 -5.951 5.973 1.00 0.00 C ATOM 857 CG ASN A 65 -6.671 -6.814 5.303 1.00 0.00 C ATOM 858 OD1 ASN A 65 -6.654 -7.007 4.087 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.591 -7.348 6.092 1.00 0.00 N ATOM 0 H ASN A 65 -4.061 -5.391 8.031 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.781 -7.827 6.529 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -6.073 -5.397 6.795 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.245 -5.215 5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.319 -7.943 5.696 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -7.571 -7.164 7.095 1.00 0.00 H new ATOM 866 N CYS A 66 -2.082 -6.563 6.203 1.00 0.00 N ATOM 867 CA CYS A 66 -0.819 -6.506 5.491 1.00 0.00 C ATOM 868 C CYS A 66 -0.072 -7.815 5.690 1.00 0.00 C ATOM 869 O CYS A 66 -0.513 -8.665 6.464 1.00 0.00 O ATOM 870 CB CYS A 66 0.027 -5.346 6.024 1.00 0.00 C ATOM 871 SG CYS A 66 -0.161 -3.778 5.118 1.00 0.00 S ATOM 0 H CYS A 66 -1.987 -6.518 7.218 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.009 -6.350 4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.232 -5.178 7.069 1.00 0.00 H new ATOM 0 HB3 CYS A 66 1.076 -5.640 5.999 1.00 0.00 H new ATOM 876 N VAL A 67 1.048 -7.986 4.996 1.00 0.00 N ATOM 877 CA VAL A 67 1.908 -9.143 5.228 1.00 0.00 C ATOM 878 C VAL A 67 2.410 -9.127 6.668 1.00 0.00 C ATOM 879 O VAL A 67 2.487 -10.164 7.330 1.00 0.00 O ATOM 880 CB VAL A 67 3.124 -9.175 4.276 1.00 0.00 C ATOM 881 CG1 VAL A 67 3.453 -10.608 3.882 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.878 -8.324 3.040 1.00 0.00 C ATOM 0 H VAL A 67 1.380 -7.346 4.275 1.00 0.00 H new ATOM 0 HA VAL A 67 1.308 -10.033 5.036 1.00 0.00 H new ATOM 0 HB VAL A 67 3.978 -8.754 4.807 1.00 0.00 H new ATOM 0 HG11 VAL A 67 4.312 -10.613 3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 67 3.687 -11.186 4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 67 2.596 -11.052 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.751 -8.366 2.389 1.00 0.00 H new ATOM 0 HG22 VAL A 67 2.008 -8.703 2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 67 2.698 -7.291 3.339 1.00 0.00 H new