USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 LYS NZ :NH3+ 140:sc= 0.236 (180deg=0) USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.099 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0781 USER MOD Single : A 7 SER OG : rot -53:sc= 0.0805 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0642 X(o=-0.064,f=0) USER MOD Single : A 19 THR OG1 : rot -42:sc= 1.1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.519 X(o=-0.52,f=-0.019) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -3.57! K(o=-3.6!,f=-0.84) USER MOD Single : A 42 ASN : amide:sc= -0.0265 X(o=-0.027,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.697 1.756 -4.906 1.00 0.00 N ATOM 2 CA GLY A 1 -0.886 3.152 -5.257 1.00 0.00 C ATOM 3 C GLY A 1 -1.392 3.979 -4.092 1.00 0.00 C ATOM 4 O GLY A 1 -1.503 3.483 -2.971 1.00 0.00 O ATOM 0 H1 GLY A 1 0.287 1.480 -5.097 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.905 1.621 -3.896 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.338 1.166 -5.473 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.059 3.566 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.593 3.223 -6.083 1.00 0.00 H new ATOM 8 N SER A 2 -1.697 5.245 -4.357 1.00 0.00 N ATOM 9 CA SER A 2 -2.189 6.146 -3.320 1.00 0.00 C ATOM 10 C SER A 2 -1.223 6.196 -2.141 1.00 0.00 C ATOM 11 O SER A 2 -1.618 6.004 -0.991 1.00 0.00 O ATOM 12 CB SER A 2 -3.572 5.700 -2.842 1.00 0.00 C ATOM 13 OG SER A 2 -4.396 5.332 -3.935 1.00 0.00 O ATOM 0 H SER A 2 -1.612 5.670 -5.280 1.00 0.00 H new ATOM 0 HA SER A 2 -2.265 7.146 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.470 4.856 -2.160 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.044 6.507 -2.282 1.00 0.00 H new ATOM 0 HG SER A 2 -5.273 5.049 -3.603 1.00 0.00 H new ATOM 19 N MET A 3 0.047 6.454 -2.435 1.00 0.00 N ATOM 20 CA MET A 3 1.071 6.531 -1.400 1.00 0.00 C ATOM 21 C MET A 3 1.094 7.915 -0.759 1.00 0.00 C ATOM 22 O MET A 3 1.247 8.044 0.456 1.00 0.00 O ATOM 23 CB MET A 3 2.446 6.205 -1.987 1.00 0.00 C ATOM 24 CG MET A 3 3.289 5.305 -1.098 1.00 0.00 C ATOM 25 SD MET A 3 4.996 5.171 -1.663 1.00 0.00 S ATOM 26 CE MET A 3 5.718 6.625 -0.906 1.00 0.00 C ATOM 0 H MET A 3 0.392 6.613 -3.382 1.00 0.00 H new ATOM 0 HA MET A 3 0.829 5.798 -0.630 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.313 5.723 -2.956 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.986 7.135 -2.165 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.277 5.693 -0.079 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.842 4.311 -1.066 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.776 6.682 -1.164 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.207 7.516 -1.270 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.611 6.562 0.177 1.00 0.00 H new ATOM 36 N ILE A 4 0.942 8.946 -1.583 1.00 0.00 N ATOM 37 CA ILE A 4 0.944 10.320 -1.096 1.00 0.00 C ATOM 38 C ILE A 4 -0.129 11.151 -1.790 1.00 0.00 C ATOM 39 O ILE A 4 -0.473 10.903 -2.946 1.00 0.00 O ATOM 40 CB ILE A 4 2.314 10.990 -1.309 1.00 0.00 C ATOM 41 CG1 ILE A 4 2.596 11.162 -2.803 1.00 0.00 C ATOM 42 CG2 ILE A 4 3.413 10.171 -0.648 1.00 0.00 C ATOM 43 CD1 ILE A 4 2.217 12.527 -3.335 1.00 0.00 C ATOM 0 H ILE A 4 0.816 8.856 -2.591 1.00 0.00 H new ATOM 0 HA ILE A 4 0.732 10.277 -0.028 1.00 0.00 H new ATOM 0 HB ILE A 4 2.295 11.977 -0.846 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.657 10.991 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.049 10.400 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.375 10.658 -0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.217 10.096 0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.435 9.172 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.444 12.578 -4.400 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.151 12.693 -3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.783 13.294 -2.806 1.00 0.00 H new ATOM 55 N THR A 5 -0.656 12.142 -1.077 1.00 0.00 N ATOM 56 CA THR A 5 -1.690 13.011 -1.624 1.00 0.00 C ATOM 57 C THR A 5 -1.079 14.160 -2.418 1.00 0.00 C ATOM 58 O THR A 5 0.091 14.507 -2.254 1.00 0.00 O ATOM 59 CB THR A 5 -2.583 13.590 -0.511 1.00 0.00 C ATOM 60 OG1 THR A 5 -1.896 13.541 0.745 1.00 0.00 O ATOM 61 CG2 THR A 5 -3.891 12.819 -0.410 1.00 0.00 C ATOM 0 H THR A 5 -0.383 12.362 -0.119 1.00 0.00 H new ATOM 0 HA THR A 5 -2.300 12.398 -2.288 1.00 0.00 H new ATOM 0 HB THR A 5 -2.809 14.627 -0.760 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.470 13.913 1.447 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.505 13.246 0.383 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.426 12.884 -1.358 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.681 11.774 -0.183 1.00 0.00 H new ATOM 69 N PRO A 6 -1.887 14.766 -3.301 1.00 0.00 N ATOM 70 CA PRO A 6 -1.447 15.886 -4.138 1.00 0.00 C ATOM 71 C PRO A 6 -1.215 17.158 -3.329 1.00 0.00 C ATOM 72 O PRO A 6 -2.001 17.493 -2.443 1.00 0.00 O ATOM 73 CB PRO A 6 -2.610 16.078 -5.114 1.00 0.00 C ATOM 74 CG PRO A 6 -3.799 15.538 -4.397 1.00 0.00 C ATOM 75 CD PRO A 6 -3.292 14.404 -3.549 1.00 0.00 C ATOM 0 HA PRO A 6 -0.494 15.681 -4.625 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.744 17.130 -5.368 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.435 15.545 -6.048 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.266 16.307 -3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.555 15.191 -5.101 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.854 14.315 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.376 13.448 -4.065 1.00 0.00 H new ATOM 83 N SER A 7 -0.131 17.862 -3.640 1.00 0.00 N ATOM 84 CA SER A 7 0.206 19.095 -2.939 1.00 0.00 C ATOM 85 C SER A 7 0.048 20.303 -3.858 1.00 0.00 C ATOM 86 O SER A 7 0.753 21.303 -3.716 1.00 0.00 O ATOM 87 CB SER A 7 1.639 19.029 -2.406 1.00 0.00 C ATOM 88 OG SER A 7 1.840 19.971 -1.367 1.00 0.00 O ATOM 0 H SER A 7 0.528 17.599 -4.373 1.00 0.00 H new ATOM 0 HA SER A 7 -0.481 19.206 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.847 18.025 -2.036 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.341 19.222 -3.217 1.00 0.00 H new ATOM 0 HG SER A 7 1.568 20.861 -1.675 1.00 0.00 H new ATOM 94 N CYS A 8 -0.882 20.202 -4.802 1.00 0.00 N ATOM 95 CA CYS A 8 -1.133 21.284 -5.747 1.00 0.00 C ATOM 96 C CYS A 8 -2.620 21.381 -6.079 1.00 0.00 C ATOM 97 O CYS A 8 -3.339 20.383 -6.047 1.00 0.00 O ATOM 98 CB CYS A 8 -0.326 21.068 -7.028 1.00 0.00 C ATOM 99 SG CYS A 8 1.443 21.472 -6.869 1.00 0.00 S ATOM 0 H CYS A 8 -1.474 19.382 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.820 22.219 -5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.424 20.027 -7.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.757 21.677 -7.823 1.00 0.00 H new ATOM 104 N GLN A 9 -3.072 22.589 -6.397 1.00 0.00 N ATOM 105 CA GLN A 9 -4.472 22.817 -6.735 1.00 0.00 C ATOM 106 C GLN A 9 -4.666 22.868 -8.247 1.00 0.00 C ATOM 107 O GLN A 9 -3.701 22.814 -9.010 1.00 0.00 O ATOM 108 CB GLN A 9 -4.967 24.118 -6.101 1.00 0.00 C ATOM 109 CG GLN A 9 -5.157 24.027 -4.596 1.00 0.00 C ATOM 110 CD GLN A 9 -5.566 25.350 -3.978 1.00 0.00 C ATOM 111 OE1 GLN A 9 -4.801 25.963 -3.234 1.00 0.00 O ATOM 112 NE2 GLN A 9 -6.778 25.797 -4.285 1.00 0.00 N ATOM 0 H GLN A 9 -2.489 23.426 -6.428 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.055 21.985 -6.340 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.255 24.914 -6.322 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.914 24.400 -6.562 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.916 23.277 -4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.229 23.687 -4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.379 25.256 -4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.108 26.682 -3.900 1.00 0.00 H new ATOM 121 N LYS A 10 -5.919 22.972 -8.674 1.00 0.00 N ATOM 122 CA LYS A 10 -6.242 23.031 -10.095 1.00 0.00 C ATOM 123 C LYS A 10 -5.839 21.739 -10.799 1.00 0.00 C ATOM 124 O LYS A 10 -5.495 20.751 -10.153 1.00 0.00 O ATOM 125 CB LYS A 10 -5.537 24.222 -10.749 1.00 0.00 C ATOM 126 CG LYS A 10 -5.709 25.525 -9.987 1.00 0.00 C ATOM 127 CD LYS A 10 -4.823 26.622 -10.552 1.00 0.00 C ATOM 128 CE LYS A 10 -3.370 26.429 -10.148 1.00 0.00 C ATOM 129 NZ LYS A 10 -2.493 27.496 -10.706 1.00 0.00 N ATOM 0 H LYS A 10 -6.729 23.017 -8.056 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.320 23.156 -10.193 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.473 24.000 -10.837 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.921 24.350 -11.761 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.752 25.839 -10.032 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.469 25.367 -8.936 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.901 26.630 -11.639 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.174 27.592 -10.200 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.293 26.427 -9.061 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.023 25.455 -10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.790 27.776 -9.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.005 27.137 -11.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.071 28.321 -10.964 1.00 0.00 H new ATOM 143 N GLY A 11 -5.883 21.756 -12.128 1.00 0.00 N ATOM 144 CA GLY A 11 -5.519 20.580 -12.897 1.00 0.00 C ATOM 145 C GLY A 11 -4.025 20.482 -13.133 1.00 0.00 C ATOM 146 O GLY A 11 -3.579 20.322 -14.270 1.00 0.00 O ATOM 0 H GLY A 11 -6.164 22.563 -12.685 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.860 19.687 -12.373 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.035 20.603 -13.857 1.00 0.00 H new ATOM 150 N TYR A 12 -3.250 20.579 -12.059 1.00 0.00 N ATOM 151 CA TYR A 12 -1.797 20.504 -12.155 1.00 0.00 C ATOM 152 C TYR A 12 -1.287 19.155 -11.657 1.00 0.00 C ATOM 153 O TYR A 12 -1.973 18.456 -10.911 1.00 0.00 O ATOM 154 CB TYR A 12 -1.153 21.634 -11.350 1.00 0.00 C ATOM 155 CG TYR A 12 -1.228 22.982 -12.032 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.452 23.540 -12.378 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.074 23.696 -12.330 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.525 24.770 -13.002 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.138 24.928 -12.952 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.366 25.461 -13.286 1.00 0.00 C ATOM 161 OH TYR A 12 -1.433 26.687 -13.907 1.00 0.00 O ATOM 0 H TYR A 12 -3.604 20.710 -11.111 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.521 20.611 -13.204 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.641 21.700 -10.378 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.107 21.387 -11.165 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.362 23.003 -12.155 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.889 23.281 -12.071 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.485 25.188 -13.266 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.768 25.471 -13.176 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.527 27.040 -14.033 1.00 0.00 H new ATOM 171 N PHE A 13 -0.078 18.796 -12.076 1.00 0.00 N ATOM 172 CA PHE A 13 0.526 17.531 -11.674 1.00 0.00 C ATOM 173 C PHE A 13 2.031 17.684 -11.481 1.00 0.00 C ATOM 174 O PHE A 13 2.695 18.461 -12.168 1.00 0.00 O ATOM 175 CB PHE A 13 0.242 16.451 -12.721 1.00 0.00 C ATOM 176 CG PHE A 13 1.299 16.354 -13.784 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.565 17.431 -14.614 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.025 15.186 -13.954 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.537 17.346 -15.593 1.00 0.00 C ATOM 180 CE2 PHE A 13 2.998 15.095 -14.931 1.00 0.00 C ATOM 181 CZ PHE A 13 3.253 16.176 -15.752 1.00 0.00 C ATOM 0 H PHE A 13 0.503 19.363 -12.694 1.00 0.00 H new ATOM 0 HA PHE A 13 0.084 17.232 -10.724 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.151 15.487 -12.221 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.719 16.657 -13.193 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.006 18.348 -14.495 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.828 14.337 -13.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.736 18.193 -16.233 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.558 14.180 -15.052 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.012 16.106 -16.518 1.00 0.00 H new ATOM 191 N PRO A 14 2.584 16.927 -10.521 1.00 0.00 N ATOM 192 CA PRO A 14 4.017 16.960 -10.214 1.00 0.00 C ATOM 193 C PRO A 14 4.862 16.345 -11.323 1.00 0.00 C ATOM 194 O PRO A 14 4.459 15.368 -11.956 1.00 0.00 O ATOM 195 CB PRO A 14 4.125 16.127 -8.934 1.00 0.00 C ATOM 196 CG PRO A 14 2.949 15.212 -8.978 1.00 0.00 C ATOM 197 CD PRO A 14 1.853 15.980 -9.663 1.00 0.00 C ATOM 0 HA PRO A 14 4.387 17.980 -10.108 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.060 15.568 -8.903 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.102 16.760 -8.047 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.185 14.299 -9.524 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.648 14.914 -7.973 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.208 15.324 -10.247 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.216 16.497 -8.946 1.00 0.00 H new ATOM 205 N CYS A 15 6.037 16.921 -11.554 1.00 0.00 N ATOM 206 CA CYS A 15 6.941 16.429 -12.588 1.00 0.00 C ATOM 207 C CYS A 15 7.267 14.955 -12.368 1.00 0.00 C ATOM 208 O CYS A 15 6.888 14.368 -11.355 1.00 0.00 O ATOM 209 CB CYS A 15 8.231 17.252 -12.600 1.00 0.00 C ATOM 210 SG CYS A 15 8.934 17.507 -14.262 1.00 0.00 S ATOM 0 H CYS A 15 6.386 17.729 -11.039 1.00 0.00 H new ATOM 0 HA CYS A 15 6.443 16.533 -13.552 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.034 18.224 -12.147 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.973 16.754 -11.976 1.00 0.00 H new ATOM 215 N GLY A 16 7.973 14.361 -13.327 1.00 0.00 N ATOM 216 CA GLY A 16 8.338 12.961 -13.220 1.00 0.00 C ATOM 217 C GLY A 16 8.997 12.633 -11.895 1.00 0.00 C ATOM 218 O GLY A 16 8.484 11.826 -11.121 1.00 0.00 O ATOM 0 H GLY A 16 8.298 14.825 -14.175 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.446 12.346 -13.341 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.016 12.702 -14.033 1.00 0.00 H new ATOM 222 N ASN A 17 10.140 13.261 -11.633 1.00 0.00 N ATOM 223 CA ASN A 17 10.872 13.030 -10.393 1.00 0.00 C ATOM 224 C ASN A 17 10.965 14.311 -9.570 1.00 0.00 C ATOM 225 O ASN A 17 11.061 14.267 -8.342 1.00 0.00 O ATOM 226 CB ASN A 17 12.275 12.501 -10.696 1.00 0.00 C ATOM 227 CG ASN A 17 12.275 11.025 -11.042 1.00 0.00 C ATOM 228 OD1 ASN A 17 12.666 10.634 -12.142 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.834 10.197 -10.103 1.00 0.00 N ATOM 0 H ASN A 17 10.578 13.933 -12.263 1.00 0.00 H new ATOM 0 HA ASN A 17 10.328 12.285 -9.812 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.702 13.066 -11.525 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.918 12.669 -9.832 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.810 9.193 -10.279 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.519 10.565 -9.205 1.00 0.00 H new ATOM 236 N LEU A 18 10.937 15.450 -10.253 1.00 0.00 N ATOM 237 CA LEU A 18 11.017 16.744 -9.585 1.00 0.00 C ATOM 238 C LEU A 18 9.748 17.026 -8.787 1.00 0.00 C ATOM 239 O LEU A 18 8.810 16.228 -8.789 1.00 0.00 O ATOM 240 CB LEU A 18 11.245 17.856 -10.611 1.00 0.00 C ATOM 241 CG LEU A 18 12.704 18.180 -10.937 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.785 19.207 -12.056 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.428 18.683 -9.696 1.00 0.00 C ATOM 0 H LEU A 18 10.860 15.504 -11.269 1.00 0.00 H new ATOM 0 HA LEU A 18 11.859 16.716 -8.894 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.740 17.578 -11.536 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.765 18.764 -10.246 1.00 0.00 H new ATOM 0 HG LEU A 18 13.193 17.266 -11.274 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.830 19.425 -12.274 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.303 18.810 -12.949 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.280 20.122 -11.747 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.465 18.909 -9.946 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.938 19.585 -9.330 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.400 17.916 -8.922 1.00 0.00 H new ATOM 255 N THR A 19 9.724 18.167 -8.106 1.00 0.00 N ATOM 256 CA THR A 19 8.571 18.555 -7.304 1.00 0.00 C ATOM 257 C THR A 19 7.854 19.753 -7.916 1.00 0.00 C ATOM 258 O THR A 19 7.113 20.461 -7.234 1.00 0.00 O ATOM 259 CB THR A 19 8.980 18.898 -5.860 1.00 0.00 C ATOM 260 OG1 THR A 19 7.816 19.177 -5.074 1.00 0.00 O ATOM 261 CG2 THR A 19 9.916 20.098 -5.833 1.00 0.00 C ATOM 0 H THR A 19 10.491 18.839 -8.094 1.00 0.00 H new ATOM 0 HA THR A 19 7.895 17.700 -7.288 1.00 0.00 H new ATOM 0 HB THR A 19 9.504 18.039 -5.441 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.193 19.726 -5.595 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.191 20.322 -4.802 1.00 0.00 H new ATOM 0 HG22 THR A 19 10.814 19.872 -6.408 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.414 20.961 -6.270 1.00 0.00 H new ATOM 269 N LYS A 20 8.078 19.975 -9.206 1.00 0.00 N ATOM 270 CA LYS A 20 7.452 21.087 -9.912 1.00 0.00 C ATOM 271 C LYS A 20 6.090 20.682 -10.466 1.00 0.00 C ATOM 272 O LYS A 20 5.946 19.621 -11.075 1.00 0.00 O ATOM 273 CB LYS A 20 8.355 21.569 -11.050 1.00 0.00 C ATOM 274 CG LYS A 20 7.730 22.661 -11.901 1.00 0.00 C ATOM 275 CD LYS A 20 8.677 23.125 -12.996 1.00 0.00 C ATOM 276 CE LYS A 20 8.039 24.196 -13.867 1.00 0.00 C ATOM 277 NZ LYS A 20 8.776 25.488 -13.786 1.00 0.00 N ATOM 0 H LYS A 20 8.689 19.399 -9.785 1.00 0.00 H new ATOM 0 HA LYS A 20 7.308 21.901 -9.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.290 21.938 -10.629 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.605 20.721 -11.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.808 22.291 -12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.461 23.507 -11.269 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.590 23.516 -12.547 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.964 22.275 -13.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.015 23.856 -14.902 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.005 24.348 -13.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.310 26.192 -14.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.777 25.826 -12.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.756 25.349 -14.106 1.00 0.00 H new ATOM 291 N CYS A 21 5.093 21.534 -10.253 1.00 0.00 N ATOM 292 CA CYS A 21 3.742 21.266 -10.732 1.00 0.00 C ATOM 293 C CYS A 21 3.483 21.978 -12.056 1.00 0.00 C ATOM 294 O CYS A 21 3.642 23.195 -12.160 1.00 0.00 O ATOM 295 CB CYS A 21 2.712 21.709 -9.691 1.00 0.00 C ATOM 296 SG CYS A 21 2.266 20.416 -8.488 1.00 0.00 S ATOM 0 H CYS A 21 5.195 22.416 -9.752 1.00 0.00 H new ATOM 0 HA CYS A 21 3.647 20.192 -10.893 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.104 22.572 -9.152 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.809 22.038 -10.206 1.00 0.00 H new ATOM 301 N LEU A 22 3.082 21.213 -13.065 1.00 0.00 N ATOM 302 CA LEU A 22 2.799 21.770 -14.383 1.00 0.00 C ATOM 303 C LEU A 22 1.301 21.981 -14.575 1.00 0.00 C ATOM 304 O LEU A 22 0.471 21.349 -13.922 1.00 0.00 O ATOM 305 CB LEU A 22 3.341 20.846 -15.475 1.00 0.00 C ATOM 306 CG LEU A 22 4.833 20.972 -15.782 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.495 19.603 -15.783 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.047 21.670 -17.117 1.00 0.00 C ATOM 0 H LEU A 22 2.945 20.205 -12.996 1.00 0.00 H new ATOM 0 HA LEU A 22 3.295 22.738 -14.456 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.136 19.815 -15.185 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.784 21.036 -16.393 1.00 0.00 H new ATOM 0 HG LEU A 22 5.295 21.576 -15.001 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.557 19.712 -16.003 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.374 19.139 -14.804 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.030 18.974 -16.542 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.115 21.751 -17.318 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.571 21.093 -17.910 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.608 22.667 -17.081 1.00 0.00 H new ATOM 320 N PRO A 23 0.945 22.890 -15.495 1.00 0.00 N ATOM 321 CA PRO A 23 -0.455 23.203 -15.798 1.00 0.00 C ATOM 322 C PRO A 23 -1.164 22.058 -16.512 1.00 0.00 C ATOM 323 O PRO A 23 -0.535 21.076 -16.908 1.00 0.00 O ATOM 324 CB PRO A 23 -0.355 24.425 -16.714 1.00 0.00 C ATOM 325 CG PRO A 23 0.991 24.317 -17.344 1.00 0.00 C ATOM 326 CD PRO A 23 1.881 23.681 -16.312 1.00 0.00 C ATOM 0 HA PRO A 23 -1.038 23.378 -14.894 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.145 24.423 -17.465 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.455 25.352 -16.150 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.950 23.713 -18.250 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.367 25.299 -17.632 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.644 23.052 -16.772 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.402 24.429 -15.715 1.00 0.00 H new ATOM 334 N ARG A 24 -2.477 22.189 -16.674 1.00 0.00 N ATOM 335 CA ARG A 24 -3.271 21.165 -17.340 1.00 0.00 C ATOM 336 C ARG A 24 -3.043 21.195 -18.849 1.00 0.00 C ATOM 337 O ARG A 24 -3.205 20.184 -19.531 1.00 0.00 O ATOM 338 CB ARG A 24 -4.757 21.362 -17.034 1.00 0.00 C ATOM 339 CG ARG A 24 -5.335 22.641 -17.617 1.00 0.00 C ATOM 340 CD ARG A 24 -5.927 22.406 -18.998 1.00 0.00 C ATOM 341 NE ARG A 24 -7.314 22.855 -19.082 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.037 22.804 -20.195 1.00 0.00 C ATOM 343 NH1 ARG A 24 -7.506 22.325 -21.312 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.293 23.232 -20.193 1.00 0.00 N ATOM 0 H ARG A 24 -3.013 22.995 -16.353 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.955 20.193 -16.962 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.315 20.511 -17.423 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.899 21.369 -15.953 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.105 23.030 -16.951 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.554 23.399 -17.679 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.330 22.932 -19.743 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.874 21.344 -19.239 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.752 23.228 -18.240 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.541 21.995 -21.317 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.063 22.287 -22.166 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.705 23.601 -19.336 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.847 23.192 -21.049 1.00 0.00 H new ATOM 358 N ALA A 25 -2.668 22.362 -19.361 1.00 0.00 N ATOM 359 CA ALA A 25 -2.416 22.525 -20.788 1.00 0.00 C ATOM 360 C ALA A 25 -1.206 21.708 -21.228 1.00 0.00 C ATOM 361 O ALA A 25 -0.981 21.507 -22.422 1.00 0.00 O ATOM 362 CB ALA A 25 -2.215 23.995 -21.125 1.00 0.00 C ATOM 0 H ALA A 25 -2.532 23.209 -18.809 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.287 22.156 -21.330 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.028 24.101 -22.194 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.110 24.556 -20.856 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.363 24.383 -20.567 1.00 0.00 H new ATOM 368 N PHE A 26 -0.429 21.240 -20.257 1.00 0.00 N ATOM 369 CA PHE A 26 0.760 20.447 -20.545 1.00 0.00 C ATOM 370 C PHE A 26 0.425 19.280 -21.471 1.00 0.00 C ATOM 371 O PHE A 26 1.277 18.804 -22.221 1.00 0.00 O ATOM 372 CB PHE A 26 1.376 19.921 -19.247 1.00 0.00 C ATOM 373 CG PHE A 26 0.746 18.649 -18.756 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.591 18.618 -18.393 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.490 17.485 -18.659 1.00 0.00 C ATOM 376 CE1 PHE A 26 -1.173 17.449 -17.941 1.00 0.00 C ATOM 377 CE2 PHE A 26 0.913 16.312 -18.208 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.420 16.294 -17.849 1.00 0.00 C ATOM 0 H PHE A 26 -0.601 21.396 -19.264 1.00 0.00 H new ATOM 0 HA PHE A 26 1.482 21.091 -21.047 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.442 19.753 -19.402 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.283 20.685 -18.475 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.185 19.517 -18.464 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.533 17.493 -18.939 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.216 17.438 -17.660 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.504 15.411 -18.137 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.873 15.379 -17.497 1.00 0.00 H new ATOM 388 N HIS A 27 -0.822 18.825 -21.411 1.00 0.00 N ATOM 389 CA HIS A 27 -1.271 17.715 -22.243 1.00 0.00 C ATOM 390 C HIS A 27 -1.043 18.016 -23.721 1.00 0.00 C ATOM 391 O HIS A 27 -1.831 18.723 -24.350 1.00 0.00 O ATOM 392 CB HIS A 27 -2.752 17.428 -21.992 1.00 0.00 C ATOM 393 CG HIS A 27 -3.358 16.490 -22.990 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.412 15.125 -22.805 1.00 0.00 N ATOM 395 CD2 HIS A 27 -3.941 16.729 -24.189 1.00 0.00 C ATOM 396 CE1 HIS A 27 -3.999 14.564 -23.846 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.330 15.515 -24.700 1.00 0.00 N ATOM 0 H HIS A 27 -1.539 19.208 -20.795 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.687 16.834 -21.976 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.868 17.007 -20.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.304 18.368 -22.008 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.075 17.694 -24.656 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.178 13.507 -23.977 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.799 15.371 -25.594 1.00 0.00 H new ATOM 405 N CYS A 28 0.040 17.476 -24.269 1.00 0.00 N ATOM 406 CA CYS A 28 0.374 17.688 -25.673 1.00 0.00 C ATOM 407 C CYS A 28 0.346 19.173 -26.021 1.00 0.00 C ATOM 408 O CYS A 28 -0.674 19.697 -26.470 1.00 0.00 O ATOM 409 CB CYS A 28 -0.601 16.924 -26.571 1.00 0.00 C ATOM 410 SG CYS A 28 -0.180 15.166 -26.798 1.00 0.00 S ATOM 0 H CYS A 28 0.702 16.888 -23.762 1.00 0.00 H new ATOM 0 HA CYS A 28 1.383 17.313 -25.841 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.602 16.995 -26.146 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.635 17.408 -27.547 1.00 0.00 H new ATOM 415 N ASP A 29 1.472 19.846 -25.810 1.00 0.00 N ATOM 416 CA ASP A 29 1.577 21.271 -26.102 1.00 0.00 C ATOM 417 C ASP A 29 2.481 21.513 -27.307 1.00 0.00 C ATOM 418 O ASP A 29 2.222 22.396 -28.123 1.00 0.00 O ATOM 419 CB ASP A 29 2.116 22.024 -24.885 1.00 0.00 C ATOM 420 CG ASP A 29 3.594 21.773 -24.656 1.00 0.00 C ATOM 421 OD1 ASP A 29 4.009 20.595 -24.696 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.335 22.754 -24.438 1.00 0.00 O ATOM 0 H ASP A 29 2.325 19.428 -25.438 1.00 0.00 H new ATOM 0 HA ASP A 29 0.580 21.643 -26.338 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.949 23.093 -25.019 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.558 21.723 -23.999 1.00 0.00 H new ATOM 427 N GLY A 30 3.545 20.722 -27.411 1.00 0.00 N ATOM 428 CA GLY A 30 4.472 20.867 -28.519 1.00 0.00 C ATOM 429 C GLY A 30 5.867 20.384 -28.174 1.00 0.00 C ATOM 430 O GLY A 30 6.523 19.729 -28.984 1.00 0.00 O ATOM 0 H GLY A 30 3.782 19.984 -26.748 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.099 20.307 -29.377 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.517 21.915 -28.817 1.00 0.00 H new ATOM 434 N LYS A 31 6.323 20.710 -26.970 1.00 0.00 N ATOM 435 CA LYS A 31 7.649 20.306 -26.519 1.00 0.00 C ATOM 436 C LYS A 31 7.693 20.183 -24.999 1.00 0.00 C ATOM 437 O LYS A 31 6.665 20.280 -24.329 1.00 0.00 O ATOM 438 CB LYS A 31 8.700 21.314 -26.990 1.00 0.00 C ATOM 439 CG LYS A 31 8.490 22.713 -26.437 1.00 0.00 C ATOM 440 CD LYS A 31 9.794 23.492 -26.383 1.00 0.00 C ATOM 441 CE LYS A 31 10.261 23.895 -27.773 1.00 0.00 C ATOM 442 NZ LYS A 31 10.178 25.367 -27.982 1.00 0.00 N ATOM 0 H LYS A 31 5.793 21.253 -26.288 1.00 0.00 H new ATOM 0 HA LYS A 31 7.870 19.330 -26.952 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.688 20.960 -26.696 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.688 21.357 -28.079 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.771 23.247 -27.059 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.061 22.650 -25.437 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.661 24.383 -25.770 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.561 22.886 -25.902 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.289 23.565 -27.920 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.653 23.387 -28.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.505 25.600 -28.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.193 25.679 -27.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.778 25.851 -27.284 1.00 0.00 H new ATOM 456 N ASP A 32 8.889 19.970 -24.461 1.00 0.00 N ATOM 457 CA ASP A 32 9.067 19.836 -23.020 1.00 0.00 C ATOM 458 C ASP A 32 8.517 21.057 -22.289 1.00 0.00 C ATOM 459 O ASP A 32 8.700 22.191 -22.731 1.00 0.00 O ATOM 460 CB ASP A 32 10.547 19.648 -22.683 1.00 0.00 C ATOM 461 CG ASP A 32 11.373 20.880 -22.995 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.437 21.267 -24.181 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.955 21.458 -22.054 1.00 0.00 O ATOM 0 H ASP A 32 9.750 19.886 -25.002 1.00 0.00 H new ATOM 0 HA ASP A 32 8.513 18.957 -22.690 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.648 19.405 -21.625 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.939 18.800 -23.244 1.00 0.00 H new ATOM 468 N ASP A 33 7.842 20.816 -21.171 1.00 0.00 N ATOM 469 CA ASP A 33 7.265 21.895 -20.378 1.00 0.00 C ATOM 470 C ASP A 33 7.918 21.967 -19.001 1.00 0.00 C ATOM 471 O ASP A 33 7.931 23.020 -18.363 1.00 0.00 O ATOM 472 CB ASP A 33 5.756 21.698 -20.231 1.00 0.00 C ATOM 473 CG ASP A 33 5.027 21.798 -21.556 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.050 20.812 -22.322 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.434 22.863 -21.828 1.00 0.00 O ATOM 0 H ASP A 33 7.681 19.882 -20.793 1.00 0.00 H new ATOM 0 HA ASP A 33 7.452 22.835 -20.898 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.562 20.722 -19.786 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.360 22.446 -19.544 1.00 0.00 H new ATOM 480 N CYS A 34 8.459 20.841 -18.549 1.00 0.00 N ATOM 481 CA CYS A 34 9.112 20.775 -17.247 1.00 0.00 C ATOM 482 C CYS A 34 10.598 21.103 -17.367 1.00 0.00 C ATOM 483 O CYS A 34 11.071 22.098 -16.820 1.00 0.00 O ATOM 484 CB CYS A 34 8.933 19.385 -16.633 1.00 0.00 C ATOM 485 SG CYS A 34 8.910 19.374 -14.812 1.00 0.00 S ATOM 0 H CYS A 34 8.458 19.961 -19.065 1.00 0.00 H new ATOM 0 HA CYS A 34 8.646 21.515 -16.596 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.001 18.955 -17.000 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.740 18.740 -16.979 1.00 0.00 H new ATOM 490 N GLY A 35 11.328 20.257 -18.087 1.00 0.00 N ATOM 491 CA GLY A 35 12.752 20.473 -18.267 1.00 0.00 C ATOM 492 C GLY A 35 13.532 19.175 -18.333 1.00 0.00 C ATOM 493 O GLY A 35 14.616 19.124 -18.912 1.00 0.00 O ATOM 0 H GLY A 35 10.959 19.426 -18.549 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.917 21.040 -19.183 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.131 21.080 -17.445 1.00 0.00 H new ATOM 497 N ASN A 36 12.979 18.124 -17.738 1.00 0.00 N ATOM 498 CA ASN A 36 13.632 16.819 -17.730 1.00 0.00 C ATOM 499 C ASN A 36 12.903 15.841 -18.646 1.00 0.00 C ATOM 500 O ASN A 36 13.020 14.626 -18.493 1.00 0.00 O ATOM 501 CB ASN A 36 13.684 16.260 -16.307 1.00 0.00 C ATOM 502 CG ASN A 36 13.342 17.305 -15.262 1.00 0.00 C ATOM 503 OD1 ASN A 36 14.153 18.179 -14.954 1.00 0.00 O ATOM 504 ND2 ASN A 36 12.137 17.219 -14.712 1.00 0.00 N ATOM 0 H ASN A 36 12.081 18.149 -17.255 1.00 0.00 H new ATOM 0 HA ASN A 36 14.649 16.947 -18.100 1.00 0.00 H new ATOM 0 HB2 ASN A 36 12.989 15.424 -16.222 1.00 0.00 H new ATOM 0 HB3 ASN A 36 14.681 15.866 -16.110 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.851 17.894 -14.003 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.497 16.478 -14.998 1.00 0.00 H new ATOM 511 N GLY A 37 12.150 16.380 -19.600 1.00 0.00 N ATOM 512 CA GLY A 37 11.413 15.541 -20.527 1.00 0.00 C ATOM 513 C GLY A 37 10.494 14.565 -19.820 1.00 0.00 C ATOM 514 O GLY A 37 10.239 13.469 -20.320 1.00 0.00 O ATOM 0 H GLY A 37 12.037 17.383 -19.747 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.825 16.171 -21.194 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.116 14.988 -21.149 1.00 0.00 H new ATOM 518 N ALA A 38 9.997 14.961 -18.653 1.00 0.00 N ATOM 519 CA ALA A 38 9.102 14.112 -17.877 1.00 0.00 C ATOM 520 C ALA A 38 7.654 14.293 -18.319 1.00 0.00 C ATOM 521 O ALA A 38 7.013 13.349 -18.782 1.00 0.00 O ATOM 522 CB ALA A 38 9.244 14.413 -16.392 1.00 0.00 C ATOM 0 H ALA A 38 10.199 15.864 -18.224 1.00 0.00 H new ATOM 0 HA ALA A 38 9.382 13.074 -18.054 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.570 13.772 -15.825 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.271 14.226 -16.079 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.993 15.457 -16.207 1.00 0.00 H new ATOM 528 N ASP A 39 7.143 15.511 -18.172 1.00 0.00 N ATOM 529 CA ASP A 39 5.770 15.816 -18.556 1.00 0.00 C ATOM 530 C ASP A 39 5.516 15.436 -20.012 1.00 0.00 C ATOM 531 O ASP A 39 4.384 15.149 -20.399 1.00 0.00 O ATOM 532 CB ASP A 39 5.477 17.302 -18.346 1.00 0.00 C ATOM 533 CG ASP A 39 6.065 18.169 -19.441 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.265 18.505 -19.353 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.325 18.511 -20.388 1.00 0.00 O ATOM 0 H ASP A 39 7.660 16.303 -17.790 1.00 0.00 H new ATOM 0 HA ASP A 39 5.103 15.229 -17.924 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.398 17.454 -18.306 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.879 17.616 -17.383 1.00 0.00 H new ATOM 540 N GLU A 40 6.577 15.438 -20.812 1.00 0.00 N ATOM 541 CA GLU A 40 6.468 15.095 -22.226 1.00 0.00 C ATOM 542 C GLU A 40 5.750 13.761 -22.408 1.00 0.00 C ATOM 543 O GLU A 40 4.986 13.581 -23.355 1.00 0.00 O ATOM 544 CB GLU A 40 7.856 15.032 -22.867 1.00 0.00 C ATOM 545 CG GLU A 40 8.497 16.395 -23.067 1.00 0.00 C ATOM 546 CD GLU A 40 8.021 17.083 -24.331 1.00 0.00 C ATOM 547 OE1 GLU A 40 6.813 17.384 -24.425 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.858 17.321 -25.227 1.00 0.00 O ATOM 0 H GLU A 40 7.521 15.673 -20.506 1.00 0.00 H new ATOM 0 HA GLU A 40 5.884 15.872 -22.718 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.508 14.422 -22.242 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.779 14.531 -23.832 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.274 17.027 -22.208 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.580 16.281 -23.106 1.00 0.00 H new ATOM 555 N GLU A 41 6.002 12.830 -21.493 1.00 0.00 N ATOM 556 CA GLU A 41 5.381 11.512 -21.554 1.00 0.00 C ATOM 557 C GLU A 41 3.859 11.627 -21.539 1.00 0.00 C ATOM 558 O GLU A 41 3.310 12.726 -21.480 1.00 0.00 O ATOM 559 CB GLU A 41 5.850 10.648 -20.382 1.00 0.00 C ATOM 560 CG GLU A 41 7.362 10.534 -20.276 1.00 0.00 C ATOM 561 CD GLU A 41 7.942 9.542 -21.266 1.00 0.00 C ATOM 562 OE1 GLU A 41 7.278 9.263 -22.286 1.00 0.00 O ATOM 563 OE2 GLU A 41 9.061 9.045 -21.019 1.00 0.00 O ATOM 0 H GLU A 41 6.631 12.964 -20.701 1.00 0.00 H new ATOM 0 HA GLU A 41 5.683 11.039 -22.488 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.460 11.066 -19.454 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.425 9.649 -20.485 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.809 11.514 -20.444 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.630 10.231 -19.264 1.00 0.00 H new ATOM 570 N ASN A 42 3.185 10.482 -21.592 1.00 0.00 N ATOM 571 CA ASN A 42 1.727 10.453 -21.586 1.00 0.00 C ATOM 572 C ASN A 42 1.164 11.139 -22.827 1.00 0.00 C ATOM 573 O ASN A 42 -0.016 11.488 -22.875 1.00 0.00 O ATOM 574 CB ASN A 42 1.189 11.133 -20.325 1.00 0.00 C ATOM 575 CG ASN A 42 1.908 10.677 -19.070 1.00 0.00 C ATOM 576 OD1 ASN A 42 1.732 9.547 -18.616 1.00 0.00 O ATOM 577 ND2 ASN A 42 2.724 11.559 -18.504 1.00 0.00 N ATOM 0 H ASN A 42 3.625 9.563 -21.640 1.00 0.00 H new ATOM 0 HA ASN A 42 1.409 9.411 -21.593 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.291 12.213 -20.427 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.124 10.921 -20.228 1.00 0.00 H new ATOM 0 HD21 ASN A 42 3.236 11.310 -17.657 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.839 12.485 -18.916 1.00 0.00 H new ATOM 584 N CYS A 43 2.015 11.328 -23.829 1.00 0.00 N ATOM 585 CA CYS A 43 1.604 11.971 -25.071 1.00 0.00 C ATOM 586 C CYS A 43 2.486 11.524 -26.233 1.00 0.00 C ATOM 587 O CYS A 43 2.599 12.217 -27.244 1.00 0.00 O ATOM 588 CB CYS A 43 1.666 13.493 -24.927 1.00 0.00 C ATOM 589 SG CYS A 43 0.042 14.314 -25.011 1.00 0.00 S ATOM 0 H CYS A 43 2.995 11.045 -23.805 1.00 0.00 H new ATOM 0 HA CYS A 43 0.577 11.674 -25.282 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.136 13.738 -23.975 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.306 13.896 -25.712 1.00 0.00 H new ATOM 594 N GLY A 44 3.111 10.360 -26.082 1.00 0.00 N ATOM 595 CA GLY A 44 3.975 9.840 -27.125 1.00 0.00 C ATOM 596 C GLY A 44 5.434 10.175 -26.890 1.00 0.00 C ATOM 597 O GLY A 44 5.987 9.763 -25.871 1.00 0.00 O ATOM 0 H GLY A 44 3.034 9.768 -25.255 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.859 8.758 -27.183 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.663 10.246 -28.087 1.00 0.00 H new TER 601 GLY A 44 HETATM 602 CA CA A 101 4.159 18.036 -23.125 1.00 0.00 CA