USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 14 GLN : amide:sc= -0.547 K(o=-0.55,f=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= -0.0833 (180deg=-0.738) USER MOD Single : A 23 SER OG : rot 150:sc= -0.224 USER MOD Single : A 24 HIS : no HD1:sc= -0.0796 X(o=-0.08,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.046 X(o=0.046,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.101) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.203 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.386 10.373 -0.503 1.00 0.00 N ATOM 2 CA LYS A 1 4.946 10.378 -0.902 1.00 0.00 C ATOM 3 C LYS A 1 4.255 9.091 -0.436 1.00 0.00 C ATOM 4 O LYS A 1 4.871 8.221 0.149 1.00 0.00 O ATOM 5 CB LYS A 1 4.954 10.456 -2.432 1.00 0.00 C ATOM 6 CG LYS A 1 4.019 11.581 -2.891 1.00 0.00 C ATOM 7 CD LYS A 1 4.830 12.670 -3.594 1.00 0.00 C ATOM 8 CE LYS A 1 4.595 12.587 -5.106 1.00 0.00 C ATOM 9 NZ LYS A 1 4.442 14.001 -5.554 1.00 0.00 N ATOM 0 H1 LYS A 1 6.839 11.252 -0.826 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.459 10.306 0.532 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.864 9.557 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 1 4.402 11.209 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.966 10.640 -2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.632 9.505 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.262 11.184 -3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.493 12.002 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.538 13.652 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.890 12.548 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.432 12.103 -5.609 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.704 12.002 -5.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.278 14.024 -6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.634 14.435 -5.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.308 14.532 -5.330 1.00 0.00 H new ATOM 25 N CYS A 2 2.978 8.967 -0.694 1.00 0.00 N ATOM 26 CA CYS A 2 2.241 7.739 -0.274 1.00 0.00 C ATOM 27 C CYS A 2 1.103 7.435 -1.257 1.00 0.00 C ATOM 28 O CYS A 2 0.681 8.289 -2.015 1.00 0.00 O ATOM 29 CB CYS A 2 1.689 8.059 1.120 1.00 0.00 C ATOM 30 SG CYS A 2 0.195 9.075 0.977 1.00 0.00 S ATOM 0 H CYS A 2 2.414 9.665 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 2 2.883 6.859 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.461 7.135 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.442 8.586 1.706 1.00 0.00 H new ATOM 35 N LEU A 3 0.607 6.223 -1.250 1.00 0.00 N ATOM 36 CA LEU A 3 -0.503 5.859 -2.184 1.00 0.00 C ATOM 37 C LEU A 3 -1.866 6.116 -1.528 1.00 0.00 C ATOM 38 O LEU A 3 -1.961 6.220 -0.319 1.00 0.00 O ATOM 39 CB LEU A 3 -0.322 4.364 -2.466 1.00 0.00 C ATOM 40 CG LEU A 3 0.951 4.144 -3.286 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.251 2.646 -3.374 1.00 0.00 C ATOM 42 CD2 LEU A 3 0.761 4.711 -4.697 1.00 0.00 C ATOM 0 H LEU A 3 0.922 5.470 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.473 6.453 -3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.262 3.812 -1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.186 3.979 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 3 1.784 4.654 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.158 2.490 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.392 2.244 -2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.417 2.136 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.669 4.553 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.073 4.205 -5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.552 5.779 -4.635 1.00 0.00 H new ATOM 54 N PRO A 4 -2.883 6.206 -2.353 1.00 0.00 N ATOM 55 CA PRO A 4 -4.258 6.446 -1.843 1.00 0.00 C ATOM 56 C PRO A 4 -4.791 5.193 -1.130 1.00 0.00 C ATOM 57 O PRO A 4 -4.260 4.112 -1.303 1.00 0.00 O ATOM 58 CB PRO A 4 -5.062 6.743 -3.107 1.00 0.00 C ATOM 59 CG PRO A 4 -4.307 6.076 -4.210 1.00 0.00 C ATOM 60 CD PRO A 4 -2.853 6.094 -3.818 1.00 0.00 C ATOM 0 HA PRO A 4 -4.312 7.254 -1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.077 6.352 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.146 7.816 -3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.656 5.053 -4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.459 6.600 -5.154 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.342 5.187 -4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.327 6.934 -4.272 1.00 0.00 H new ATOM 68 N PRO A 5 -5.824 5.382 -0.346 1.00 0.00 N ATOM 69 CA PRO A 5 -6.431 4.250 0.401 1.00 0.00 C ATOM 70 C PRO A 5 -7.177 3.316 -0.561 1.00 0.00 C ATOM 71 O PRO A 5 -8.184 3.681 -1.139 1.00 0.00 O ATOM 72 CB PRO A 5 -7.392 4.935 1.369 1.00 0.00 C ATOM 73 CG PRO A 5 -7.724 6.242 0.725 1.00 0.00 C ATOM 74 CD PRO A 5 -6.521 6.650 -0.086 1.00 0.00 C ATOM 0 HA PRO A 5 -5.699 3.627 0.914 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.288 4.334 1.527 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.930 5.082 2.345 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.604 6.146 0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.955 6.995 1.478 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.813 7.143 -1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.888 7.349 0.461 1.00 0.00 H new ATOM 82 N GLY A 6 -6.682 2.116 -0.735 1.00 0.00 N ATOM 83 CA GLY A 6 -7.347 1.151 -1.662 1.00 0.00 C ATOM 84 C GLY A 6 -6.290 0.406 -2.487 1.00 0.00 C ATOM 85 O GLY A 6 -6.479 -0.738 -2.853 1.00 0.00 O ATOM 0 H GLY A 6 -5.844 1.763 -0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.944 0.439 -1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.030 1.682 -2.325 1.00 0.00 H new ATOM 89 N LYS A 7 -5.179 1.046 -2.785 1.00 0.00 N ATOM 90 CA LYS A 7 -4.108 0.376 -3.591 1.00 0.00 C ATOM 91 C LYS A 7 -3.677 -0.937 -2.922 1.00 0.00 C ATOM 92 O LYS A 7 -3.377 -0.959 -1.746 1.00 0.00 O ATOM 93 CB LYS A 7 -2.940 1.368 -3.612 1.00 0.00 C ATOM 94 CG LYS A 7 -3.206 2.464 -4.652 1.00 0.00 C ATOM 95 CD LYS A 7 -3.123 1.873 -6.062 1.00 0.00 C ATOM 96 CE LYS A 7 -1.674 1.480 -6.374 1.00 0.00 C ATOM 97 NZ LYS A 7 -1.554 1.587 -7.855 1.00 0.00 N ATOM 0 H LYS A 7 -4.970 2.004 -2.503 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.451 0.126 -4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.812 1.814 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.013 0.847 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.191 2.902 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.478 3.268 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.771 1.000 -6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.478 2.600 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.969 2.143 -5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.458 0.468 -6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.588 1.333 -8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.232 0.940 -8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.758 2.563 -8.150 1.00 0.00 H new ATOM 111 N PRO A 8 -3.663 -1.998 -3.698 1.00 0.00 N ATOM 112 CA PRO A 8 -3.268 -3.328 -3.163 1.00 0.00 C ATOM 113 C PRO A 8 -1.755 -3.386 -2.905 1.00 0.00 C ATOM 114 O PRO A 8 -0.958 -3.039 -3.759 1.00 0.00 O ATOM 115 CB PRO A 8 -3.669 -4.295 -4.273 1.00 0.00 C ATOM 116 CG PRO A 8 -3.671 -3.474 -5.524 1.00 0.00 C ATOM 117 CD PRO A 8 -4.005 -2.059 -5.125 1.00 0.00 C ATOM 0 HA PRO A 8 -3.742 -3.559 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.965 -5.124 -4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.652 -4.727 -4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.698 -3.517 -6.014 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.403 -3.857 -6.235 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.431 -1.336 -5.704 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.059 -1.836 -5.292 1.00 0.00 H new ATOM 125 N CYS A 9 -1.360 -3.827 -1.735 1.00 0.00 N ATOM 126 CA CYS A 9 0.102 -3.918 -1.416 1.00 0.00 C ATOM 127 C CYS A 9 0.503 -5.377 -1.165 1.00 0.00 C ATOM 128 O CYS A 9 -0.338 -6.241 -0.994 1.00 0.00 O ATOM 129 CB CYS A 9 0.292 -3.072 -0.150 1.00 0.00 C ATOM 130 SG CYS A 9 -0.297 -3.981 1.304 1.00 0.00 S ATOM 0 H CYS A 9 -1.985 -4.128 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 9 0.725 -3.560 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.345 -2.819 -0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.253 -2.133 -0.246 1.00 0.00 H new ATOM 135 N TYR A 10 1.782 -5.657 -1.141 1.00 0.00 N ATOM 136 CA TYR A 10 2.244 -7.060 -0.902 1.00 0.00 C ATOM 137 C TYR A 10 2.649 -7.253 0.566 1.00 0.00 C ATOM 138 O TYR A 10 2.709 -6.312 1.334 1.00 0.00 O ATOM 139 CB TYR A 10 3.453 -7.246 -1.823 1.00 0.00 C ATOM 140 CG TYR A 10 3.010 -7.899 -3.112 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.345 -9.134 -3.080 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.262 -7.272 -4.336 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.936 -9.737 -4.275 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.852 -7.877 -5.530 1.00 0.00 C ATOM 145 CZ TYR A 10 2.189 -9.109 -5.499 1.00 0.00 C ATOM 146 OH TYR A 10 1.784 -9.704 -6.676 1.00 0.00 O ATOM 0 H TYR A 10 2.527 -4.974 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 10 1.459 -7.788 -1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.916 -6.282 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.207 -7.861 -1.332 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.149 -9.619 -2.135 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.773 -6.321 -4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.425 -10.688 -4.252 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.047 -7.393 -6.475 1.00 0.00 H new ATOM 0 HH TYR A 10 2.036 -9.136 -7.434 1.00 0.00 H new ATOM 156 N GLY A 11 2.921 -8.474 0.955 1.00 0.00 N ATOM 157 CA GLY A 11 3.318 -8.747 2.368 1.00 0.00 C ATOM 158 C GLY A 11 4.793 -8.390 2.574 1.00 0.00 C ATOM 159 O GLY A 11 5.113 -7.386 3.181 1.00 0.00 O ATOM 0 H GLY A 11 2.885 -9.295 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.696 -8.166 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.153 -9.798 2.605 1.00 0.00 H new ATOM 163 N ALA A 12 5.689 -9.205 2.073 1.00 0.00 N ATOM 164 CA ALA A 12 7.149 -8.916 2.240 1.00 0.00 C ATOM 165 C ALA A 12 7.761 -8.427 0.917 1.00 0.00 C ATOM 166 O ALA A 12 8.930 -8.640 0.651 1.00 0.00 O ATOM 167 CB ALA A 12 7.770 -10.249 2.668 1.00 0.00 C ATOM 0 H ALA A 12 5.473 -10.057 1.556 1.00 0.00 H new ATOM 0 HA ALA A 12 7.330 -8.129 2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.843 -10.121 2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.316 -10.579 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.594 -10.997 1.895 1.00 0.00 H new ATOM 173 N THR A 13 6.986 -7.767 0.091 1.00 0.00 N ATOM 174 CA THR A 13 7.524 -7.257 -1.208 1.00 0.00 C ATOM 175 C THR A 13 6.857 -5.920 -1.557 1.00 0.00 C ATOM 176 O THR A 13 6.074 -5.826 -2.485 1.00 0.00 O ATOM 177 CB THR A 13 7.168 -8.327 -2.251 1.00 0.00 C ATOM 178 OG1 THR A 13 7.660 -9.592 -1.827 1.00 0.00 O ATOM 179 CG2 THR A 13 7.798 -7.956 -3.593 1.00 0.00 C ATOM 0 H THR A 13 6.002 -7.559 0.261 1.00 0.00 H new ATOM 0 HA THR A 13 8.599 -7.083 -1.168 1.00 0.00 H new ATOM 0 HB THR A 13 6.085 -8.381 -2.359 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.430 -10.273 -2.494 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.547 -8.714 -4.335 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.416 -6.989 -3.919 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.881 -7.900 -3.484 1.00 0.00 H new ATOM 187 N GLN A 14 7.161 -4.889 -0.813 1.00 0.00 N ATOM 188 CA GLN A 14 6.542 -3.561 -1.096 1.00 0.00 C ATOM 189 C GLN A 14 7.611 -2.464 -1.136 1.00 0.00 C ATOM 190 O GLN A 14 8.065 -1.986 -0.112 1.00 0.00 O ATOM 191 CB GLN A 14 5.566 -3.329 0.062 1.00 0.00 C ATOM 192 CG GLN A 14 4.813 -2.012 -0.155 1.00 0.00 C ATOM 193 CD GLN A 14 3.874 -1.749 1.025 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.936 -2.422 2.036 1.00 0.00 O ATOM 195 NE2 GLN A 14 2.998 -0.787 0.939 1.00 0.00 N ATOM 0 H GLN A 14 7.808 -4.909 -0.025 1.00 0.00 H new ATOM 0 HA GLN A 14 6.041 -3.537 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.860 -4.157 0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.108 -3.298 1.007 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.522 -1.190 -0.257 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.242 -2.058 -1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.944 -0.221 0.092 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.367 -0.601 1.718 1.00 0.00 H new ATOM 204 N LYS A 15 8.005 -2.057 -2.315 1.00 0.00 N ATOM 205 CA LYS A 15 9.034 -0.979 -2.441 1.00 0.00 C ATOM 206 C LYS A 15 8.358 0.399 -2.530 1.00 0.00 C ATOM 207 O LYS A 15 8.912 1.336 -3.074 1.00 0.00 O ATOM 208 CB LYS A 15 9.793 -1.296 -3.734 1.00 0.00 C ATOM 209 CG LYS A 15 10.569 -2.608 -3.568 1.00 0.00 C ATOM 210 CD LYS A 15 11.402 -2.879 -4.825 1.00 0.00 C ATOM 211 CE LYS A 15 10.611 -3.777 -5.785 1.00 0.00 C ATOM 212 NZ LYS A 15 9.943 -2.846 -6.738 1.00 0.00 N ATOM 0 H LYS A 15 7.657 -2.426 -3.200 1.00 0.00 H new ATOM 0 HA LYS A 15 9.701 -0.946 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.094 -1.378 -4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.479 -0.484 -3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.219 -2.549 -2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.876 -3.432 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.654 -1.939 -5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.342 -3.359 -4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.270 -4.469 -6.309 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.880 -4.380 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.932 -3.082 -6.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.050 -1.868 -6.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.381 -2.938 -7.677 1.00 0.00 H new ATOM 226 N ILE A 16 7.167 0.526 -1.999 1.00 0.00 N ATOM 227 CA ILE A 16 6.447 1.833 -2.052 1.00 0.00 C ATOM 228 C ILE A 16 5.834 2.158 -0.676 1.00 0.00 C ATOM 229 O ILE A 16 5.198 1.316 -0.067 1.00 0.00 O ATOM 230 CB ILE A 16 5.370 1.640 -3.139 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.953 3.005 -3.708 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.148 0.906 -2.569 1.00 0.00 C ATOM 233 CD1 ILE A 16 4.095 3.772 -2.696 1.00 0.00 C ATOM 0 H ILE A 16 6.661 -0.225 -1.529 1.00 0.00 H new ATOM 0 HA ILE A 16 7.100 2.673 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 16 5.789 1.032 -3.941 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.840 3.588 -3.956 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.395 2.864 -4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.401 0.781 -3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.452 -0.073 -2.197 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.722 1.488 -1.752 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.810 4.736 -3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.198 3.196 -2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.666 3.931 -1.781 1.00 0.00 H new ATOM 245 N PRO A 17 6.058 3.371 -0.227 1.00 0.00 N ATOM 246 CA PRO A 17 5.528 3.811 1.091 1.00 0.00 C ATOM 247 C PRO A 17 4.010 4.040 1.019 1.00 0.00 C ATOM 248 O PRO A 17 3.540 4.898 0.297 1.00 0.00 O ATOM 249 CB PRO A 17 6.258 5.127 1.348 1.00 0.00 C ATOM 250 CG PRO A 17 6.622 5.638 -0.008 1.00 0.00 C ATOM 251 CD PRO A 17 6.819 4.438 -0.893 1.00 0.00 C ATOM 0 HA PRO A 17 5.686 3.074 1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.621 5.835 1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.145 4.973 1.963 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.835 6.282 -0.401 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.531 6.237 0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.449 4.622 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.874 4.178 -0.983 1.00 0.00 H new ATOM 259 N CYS A 18 3.245 3.287 1.767 1.00 0.00 N ATOM 260 CA CYS A 18 1.761 3.472 1.748 1.00 0.00 C ATOM 261 C CYS A 18 1.349 4.485 2.822 1.00 0.00 C ATOM 262 O CYS A 18 1.904 4.510 3.905 1.00 0.00 O ATOM 263 CB CYS A 18 1.170 2.093 2.051 1.00 0.00 C ATOM 264 SG CYS A 18 0.696 1.295 0.498 1.00 0.00 S ATOM 0 H CYS A 18 3.582 2.553 2.390 1.00 0.00 H new ATOM 0 HA CYS A 18 1.407 3.854 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.899 1.480 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.302 2.191 2.703 1.00 0.00 H new ATOM 269 N CYS A 19 0.381 5.321 2.531 1.00 0.00 N ATOM 270 CA CYS A 19 -0.067 6.336 3.537 1.00 0.00 C ATOM 271 C CYS A 19 -0.604 5.640 4.794 1.00 0.00 C ATOM 272 O CYS A 19 -0.274 6.011 5.904 1.00 0.00 O ATOM 273 CB CYS A 19 -1.180 7.133 2.848 1.00 0.00 C ATOM 274 SG CYS A 19 -0.710 8.880 2.771 1.00 0.00 S ATOM 0 H CYS A 19 -0.118 5.344 1.642 1.00 0.00 H new ATOM 0 HA CYS A 19 0.752 6.981 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.351 6.746 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.116 7.021 3.396 1.00 0.00 H new ATOM 279 N GLY A 20 -1.422 4.629 4.624 1.00 0.00 N ATOM 280 CA GLY A 20 -1.973 3.901 5.804 1.00 0.00 C ATOM 281 C GLY A 20 -1.113 2.667 6.087 1.00 0.00 C ATOM 282 O GLY A 20 0.086 2.768 6.277 1.00 0.00 O ATOM 0 H GLY A 20 -1.730 4.278 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.987 4.556 6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.004 3.603 5.613 1.00 0.00 H new ATOM 286 N VAL A 21 -1.715 1.506 6.108 1.00 0.00 N ATOM 287 CA VAL A 21 -0.937 0.250 6.371 1.00 0.00 C ATOM 288 C VAL A 21 -1.409 -0.854 5.423 1.00 0.00 C ATOM 289 O VAL A 21 -2.360 -0.685 4.683 1.00 0.00 O ATOM 290 CB VAL A 21 -1.230 -0.148 7.828 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.043 -0.939 8.386 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.454 1.097 8.696 1.00 0.00 C ATOM 0 H VAL A 21 -2.714 1.369 5.954 1.00 0.00 H new ATOM 0 HA VAL A 21 0.131 0.400 6.211 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.133 -0.758 7.847 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.248 -1.222 9.418 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.110 -1.837 7.787 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.855 -0.322 8.350 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.660 0.793 9.722 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.561 1.721 8.675 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.301 1.663 8.309 1.00 0.00 H new ATOM 302 N CYS A 22 -0.759 -1.987 5.450 1.00 0.00 N ATOM 303 CA CYS A 22 -1.172 -3.112 4.554 1.00 0.00 C ATOM 304 C CYS A 22 -2.245 -3.965 5.237 1.00 0.00 C ATOM 305 O CYS A 22 -1.950 -4.814 6.060 1.00 0.00 O ATOM 306 CB CYS A 22 0.099 -3.931 4.311 1.00 0.00 C ATOM 307 SG CYS A 22 0.914 -3.359 2.799 1.00 0.00 S ATOM 0 H CYS A 22 0.040 -2.184 6.053 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.600 -2.753 3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.775 -3.831 5.160 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.150 -4.989 4.224 1.00 0.00 H new ATOM 312 N SER A 23 -3.489 -3.741 4.901 1.00 0.00 N ATOM 313 CA SER A 23 -4.600 -4.529 5.518 1.00 0.00 C ATOM 314 C SER A 23 -5.569 -5.004 4.429 1.00 0.00 C ATOM 315 O SER A 23 -5.811 -4.306 3.464 1.00 0.00 O ATOM 316 CB SER A 23 -5.297 -3.559 6.475 1.00 0.00 C ATOM 317 OG SER A 23 -5.768 -2.427 5.751 1.00 0.00 O ATOM 0 H SER A 23 -3.786 -3.041 4.221 1.00 0.00 H new ATOM 0 HA SER A 23 -4.240 -5.417 6.037 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.130 -4.058 6.971 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.605 -3.242 7.255 1.00 0.00 H new ATOM 0 HG SER A 23 -6.571 -2.072 6.186 1.00 0.00 H new ATOM 323 N HIS A 24 -6.118 -6.187 4.577 1.00 0.00 N ATOM 324 CA HIS A 24 -7.072 -6.722 3.549 1.00 0.00 C ATOM 325 C HIS A 24 -6.442 -6.672 2.145 1.00 0.00 C ATOM 326 O HIS A 24 -7.100 -6.350 1.172 1.00 0.00 O ATOM 327 CB HIS A 24 -8.307 -5.812 3.626 1.00 0.00 C ATOM 328 CG HIS A 24 -9.144 -6.186 4.819 1.00 0.00 C ATOM 329 ND1 HIS A 24 -10.479 -6.544 4.704 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.853 -6.256 6.160 1.00 0.00 C ATOM 331 CE1 HIS A 24 -10.935 -6.809 5.942 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.986 -6.649 6.866 1.00 0.00 N ATOM 0 H HIS A 24 -5.947 -6.808 5.368 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.328 -7.765 3.737 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.997 -4.770 3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.896 -5.905 2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.891 -6.039 6.600 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.947 -7.114 6.161 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.072 -6.785 7.873 1.00 0.00 H new ATOM 340 N ASN A 25 -5.171 -6.994 2.040 1.00 0.00 N ATOM 341 CA ASN A 25 -4.473 -6.976 0.712 1.00 0.00 C ATOM 342 C ASN A 25 -4.533 -5.575 0.073 1.00 0.00 C ATOM 343 O ASN A 25 -4.575 -5.443 -1.136 1.00 0.00 O ATOM 344 CB ASN A 25 -5.219 -8.000 -0.152 1.00 0.00 C ATOM 345 CG ASN A 25 -4.209 -8.830 -0.949 1.00 0.00 C ATOM 346 OD1 ASN A 25 -4.027 -10.002 -0.685 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.538 -8.270 -1.921 1.00 0.00 N ATOM 0 H ASN A 25 -4.583 -7.271 2.826 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.416 -7.221 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.824 -8.652 0.479 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.902 -7.490 -0.831 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.863 -8.817 -2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.689 -7.286 -2.144 1.00 0.00 H new ATOM 354 N LYS A 26 -4.525 -4.533 0.870 1.00 0.00 N ATOM 355 CA LYS A 26 -4.571 -3.149 0.300 1.00 0.00 C ATOM 356 C LYS A 26 -4.045 -2.127 1.319 1.00 0.00 C ATOM 357 O LYS A 26 -3.836 -2.440 2.477 1.00 0.00 O ATOM 358 CB LYS A 26 -6.049 -2.889 -0.028 1.00 0.00 C ATOM 359 CG LYS A 26 -6.880 -2.863 1.258 1.00 0.00 C ATOM 360 CD LYS A 26 -8.007 -1.836 1.122 1.00 0.00 C ATOM 361 CE LYS A 26 -7.491 -0.452 1.532 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.696 0.426 1.542 1.00 0.00 N ATOM 0 H LYS A 26 -4.489 -4.581 1.888 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.943 -3.053 -0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.151 -1.940 -0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.423 -3.665 -0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.297 -3.851 1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.245 -2.611 2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.368 -1.811 0.094 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.851 -2.122 1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.018 -0.483 2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.743 -0.086 0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.402 1.418 1.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.217 0.311 0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.311 0.162 2.338 1.00 0.00 H new ATOM 376 N CYS A 27 -3.830 -0.909 0.891 1.00 0.00 N ATOM 377 CA CYS A 27 -3.314 0.139 1.822 1.00 0.00 C ATOM 378 C CYS A 27 -4.442 1.086 2.228 1.00 0.00 C ATOM 379 O CYS A 27 -5.158 1.602 1.393 1.00 0.00 O ATOM 380 CB CYS A 27 -2.250 0.893 1.028 1.00 0.00 C ATOM 381 SG CYS A 27 -0.707 -0.051 1.041 1.00 0.00 S ATOM 0 H CYS A 27 -3.990 -0.595 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.910 -0.291 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.587 1.046 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.089 1.880 1.461 1.00 0.00 H new ATOM 386 N THR A 28 -4.604 1.321 3.504 1.00 0.00 N ATOM 387 CA THR A 28 -5.689 2.244 3.966 1.00 0.00 C ATOM 388 C THR A 28 -5.182 3.698 4.016 1.00 0.00 C ATOM 389 O THR A 28 -4.202 3.991 3.347 1.00 0.00 O ATOM 390 CB THR A 28 -6.070 1.745 5.368 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.892 1.491 6.125 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.892 0.459 5.244 1.00 0.00 C ATOM 393 OXT THR A 28 -5.787 4.494 4.716 1.00 0.00 O ATOM 0 H THR A 28 -4.034 0.916 4.247 1.00 0.00 H new ATOM 0 HA THR A 28 -6.544 2.241 3.290 1.00 0.00 H new ATOM 0 HB THR A 28 -6.662 2.507 5.875 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.139 1.175 7.019 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.163 0.103 6.238 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.797 0.660 4.671 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.301 -0.303 4.735 1.00 0.00 H new TER 401 THR A 28