USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 327 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 14 ASN : amide:sc= 0.0581 K(o=1.3,f=-8.4!) USER MOD Set 1.2: A 15 THR OG1 : rot -73:sc= 1.24 USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= -0.567 USER MOD Set 2.2: A 20 GLN : amide:sc= 0.133 K(o=-0.43,f=-7.3!) USER MOD Single : A 1 LEU N :NH3+ 174:sc= 0 (180deg=-0.0542) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0298 (180deg=-0.233) USER MOD Single : A 13 SER OG : rot 180:sc= -0.144 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc=-0.00781 (180deg=-0.18) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 5:sc= 0.664 USER MOD Single : A 25 SER OG : rot 10:sc= -1.17 USER MOD Single : A 26 HIS :FLIP no HE2:sc= -0.0161 F(o=-0.54,f=-0.016) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 149:sc= -3! (180deg=-5.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= 0.0673 (180deg=0.0355) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.350 1.740 9.192 1.00 0.00 N ATOM 2 CA LEU A 1 3.272 1.316 7.776 1.00 0.00 C ATOM 3 C LEU A 1 2.646 2.426 6.928 1.00 0.00 C ATOM 4 O LEU A 1 1.754 2.183 6.109 1.00 0.00 O ATOM 5 CB LEU A 1 2.436 0.031 7.714 1.00 0.00 C ATOM 6 CG LEU A 1 2.372 -0.656 6.347 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.756 -1.102 5.899 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.415 -1.839 6.391 1.00 0.00 C ATOM 0 H1 LEU A 1 3.681 0.945 9.775 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.015 2.535 9.280 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.409 2.039 9.517 1.00 0.00 H new ATOM 0 HA LEU A 1 4.267 1.124 7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.839 -0.678 8.437 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.419 0.266 8.030 1.00 0.00 H new ATOM 0 HG LEU A 1 1.998 0.065 5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.685 -1.587 4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.412 -0.234 5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.165 -1.804 6.625 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.381 -2.316 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.760 -2.559 7.133 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.418 -1.490 6.659 1.00 0.00 H new ATOM 22 N VAL A 2 3.111 3.651 7.145 1.00 0.00 N ATOM 23 CA VAL A 2 2.602 4.809 6.426 1.00 0.00 C ATOM 24 C VAL A 2 3.446 5.125 5.195 1.00 0.00 C ATOM 25 O VAL A 2 4.678 5.118 5.250 1.00 0.00 O ATOM 26 CB VAL A 2 2.554 6.054 7.333 1.00 0.00 C ATOM 27 CG1 VAL A 2 1.984 7.247 6.579 1.00 0.00 C ATOM 28 CG2 VAL A 2 1.741 5.771 8.587 1.00 0.00 C ATOM 0 H VAL A 2 3.846 3.867 7.819 1.00 0.00 H new ATOM 0 HA VAL A 2 1.591 4.555 6.106 1.00 0.00 H new ATOM 0 HB VAL A 2 3.573 6.298 7.634 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.959 8.115 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.612 7.465 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.973 7.016 6.244 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.719 6.662 9.215 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.723 5.499 8.307 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.198 4.949 9.139 1.00 0.00 H new ATOM 38 N LEU A 3 2.767 5.414 4.096 1.00 0.00 N ATOM 39 CA LEU A 3 3.403 5.757 2.839 1.00 0.00 C ATOM 40 C LEU A 3 3.042 7.182 2.452 1.00 0.00 C ATOM 41 O LEU A 3 1.894 7.593 2.604 1.00 0.00 O ATOM 42 CB LEU A 3 2.931 4.819 1.728 1.00 0.00 C ATOM 43 CG LEU A 3 3.546 3.421 1.707 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.231 2.654 2.982 1.00 0.00 C ATOM 45 CD2 LEU A 3 3.035 2.666 0.493 1.00 0.00 C ATOM 0 H LEU A 3 1.748 5.416 4.054 1.00 0.00 H new ATOM 0 HA LEU A 3 4.482 5.661 2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.849 4.714 1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.136 5.296 0.769 1.00 0.00 H new ATOM 0 HG LEU A 3 4.630 3.520 1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.684 1.664 2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.632 3.194 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.151 2.554 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.472 1.668 0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.949 2.586 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.316 3.202 -0.414 1.00 0.00 H new ATOM 57 N LYS A 4 3.999 7.924 1.927 1.00 0.00 N ATOM 58 CA LYS A 4 3.737 9.290 1.497 1.00 0.00 C ATOM 59 C LYS A 4 2.644 9.278 0.438 1.00 0.00 C ATOM 60 O LYS A 4 1.809 10.183 0.358 1.00 0.00 O ATOM 61 CB LYS A 4 5.002 9.930 0.915 1.00 0.00 C ATOM 62 CG LYS A 4 6.095 10.213 1.936 1.00 0.00 C ATOM 63 CD LYS A 4 6.588 8.943 2.613 1.00 0.00 C ATOM 64 CE LYS A 4 7.833 9.208 3.443 1.00 0.00 C ATOM 65 NZ LYS A 4 8.250 8.013 4.218 1.00 0.00 N ATOM 0 H LYS A 4 4.959 7.609 1.787 1.00 0.00 H new ATOM 0 HA LYS A 4 3.419 9.875 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.404 9.273 0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.729 10.865 0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.931 10.709 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.716 10.902 2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.802 8.540 3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.805 8.187 1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.647 9.517 2.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.643 10.035 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.103 8.237 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.484 7.733 4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.456 7.230 3.565 1.00 0.00 H new ATOM 79 N TYR A 5 2.679 8.236 -0.378 1.00 0.00 N ATOM 80 CA TYR A 5 1.735 8.051 -1.468 1.00 0.00 C ATOM 81 C TYR A 5 1.741 6.591 -1.911 1.00 0.00 C ATOM 82 O TYR A 5 2.726 5.880 -1.704 1.00 0.00 O ATOM 83 CB TYR A 5 2.122 8.966 -2.630 1.00 0.00 C ATOM 84 CG TYR A 5 3.595 8.888 -2.958 1.00 0.00 C ATOM 85 CD1 TYR A 5 4.102 7.857 -3.737 1.00 0.00 C ATOM 86 CD2 TYR A 5 4.485 9.827 -2.453 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.453 7.765 -4.004 1.00 0.00 C ATOM 88 CE2 TYR A 5 5.836 9.746 -2.721 1.00 0.00 C ATOM 89 CZ TYR A 5 6.315 8.713 -3.495 1.00 0.00 C ATOM 90 OH TYR A 5 7.664 8.619 -3.751 1.00 0.00 O ATOM 0 H TYR A 5 3.369 7.489 -0.301 1.00 0.00 H new ATOM 0 HA TYR A 5 0.729 8.307 -1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.541 8.695 -3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.862 9.995 -2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.429 7.115 -4.141 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.113 10.635 -1.840 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.833 6.955 -4.608 1.00 0.00 H new ATOM 0 HE2 TYR A 5 6.514 10.488 -2.326 1.00 0.00 H new ATOM 0 HH TYR A 5 8.131 9.366 -3.321 1.00 0.00 H new ATOM 100 N CYS A 6 0.646 6.145 -2.504 1.00 0.00 N ATOM 101 CA CYS A 6 0.529 4.767 -2.959 1.00 0.00 C ATOM 102 C CYS A 6 1.408 4.543 -4.192 1.00 0.00 C ATOM 103 O CYS A 6 1.270 5.245 -5.198 1.00 0.00 O ATOM 104 CB CYS A 6 -0.937 4.454 -3.281 1.00 0.00 C ATOM 105 SG CYS A 6 -1.287 2.697 -3.620 1.00 0.00 S ATOM 0 H CYS A 6 -0.178 6.719 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 6 0.868 4.097 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.555 4.778 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.238 5.044 -4.147 1.00 0.00 H new ATOM 110 N PRO A 7 2.337 3.572 -4.133 1.00 0.00 N ATOM 111 CA PRO A 7 3.241 3.274 -5.248 1.00 0.00 C ATOM 112 C PRO A 7 2.481 2.884 -6.512 1.00 0.00 C ATOM 113 O PRO A 7 1.528 2.105 -6.457 1.00 0.00 O ATOM 114 CB PRO A 7 4.081 2.098 -4.740 1.00 0.00 C ATOM 115 CG PRO A 7 3.954 2.141 -3.259 1.00 0.00 C ATOM 116 CD PRO A 7 2.588 2.695 -2.978 1.00 0.00 C ATOM 0 HA PRO A 7 3.840 4.141 -5.527 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.716 1.152 -5.139 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.122 2.195 -5.049 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.068 1.146 -2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.728 2.769 -2.819 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.841 1.905 -2.902 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.563 3.248 -2.039 1.00 0.00 H new ATOM 124 N LYS A 8 2.904 3.435 -7.642 1.00 0.00 N ATOM 125 CA LYS A 8 2.262 3.162 -8.923 1.00 0.00 C ATOM 126 C LYS A 8 2.075 1.666 -9.158 1.00 0.00 C ATOM 127 O LYS A 8 1.115 1.249 -9.805 1.00 0.00 O ATOM 128 CB LYS A 8 3.067 3.771 -10.069 1.00 0.00 C ATOM 129 CG LYS A 8 4.498 3.272 -10.160 1.00 0.00 C ATOM 130 CD LYS A 8 5.176 3.810 -11.406 1.00 0.00 C ATOM 131 CE LYS A 8 6.640 3.401 -11.480 1.00 0.00 C ATOM 132 NZ LYS A 8 7.433 3.951 -10.348 1.00 0.00 N ATOM 0 H LYS A 8 3.694 4.078 -7.698 1.00 0.00 H new ATOM 0 HA LYS A 8 1.275 3.623 -8.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.559 3.556 -11.009 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.079 4.855 -9.954 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.053 3.582 -9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.508 2.182 -10.176 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.653 3.445 -12.290 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.102 4.897 -11.418 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.713 2.313 -11.478 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.065 3.747 -12.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.447 3.855 -10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.200 4.956 -10.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.206 3.427 -9.479 1.00 0.00 H new ATOM 146 N ILE A 9 2.997 0.862 -8.647 1.00 0.00 N ATOM 147 CA ILE A 9 2.922 -0.584 -8.826 1.00 0.00 C ATOM 148 C ILE A 9 1.632 -1.142 -8.237 1.00 0.00 C ATOM 149 O ILE A 9 1.044 -2.075 -8.783 1.00 0.00 O ATOM 150 CB ILE A 9 4.131 -1.310 -8.190 1.00 0.00 C ATOM 151 CG1 ILE A 9 4.024 -2.826 -8.400 1.00 0.00 C ATOM 152 CG2 ILE A 9 4.236 -0.987 -6.706 1.00 0.00 C ATOM 153 CD1 ILE A 9 3.925 -3.237 -9.854 1.00 0.00 C ATOM 0 H ILE A 9 3.802 1.182 -8.108 1.00 0.00 H new ATOM 0 HA ILE A 9 2.938 -0.766 -9.901 1.00 0.00 H new ATOM 0 HB ILE A 9 5.036 -0.955 -8.684 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.895 -3.307 -7.955 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.148 -3.196 -7.867 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.093 -1.508 -6.280 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.363 0.088 -6.576 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.327 -1.309 -6.198 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.853 -4.323 -9.921 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.039 -2.786 -10.300 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.812 -2.899 -10.389 1.00 0.00 H new ATOM 165 N GLY A 10 1.198 -0.572 -7.123 1.00 0.00 N ATOM 166 CA GLY A 10 -0.016 -1.034 -6.485 1.00 0.00 C ATOM 167 C GLY A 10 -1.228 -0.207 -6.858 1.00 0.00 C ATOM 168 O GLY A 10 -1.247 0.464 -7.894 1.00 0.00 O ATOM 0 H GLY A 10 1.665 0.202 -6.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.193 -2.074 -6.761 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.116 -1.009 -5.403 1.00 0.00 H new ATOM 172 N TYR A 11 -2.226 -0.241 -5.995 1.00 0.00 N ATOM 173 CA TYR A 11 -3.456 0.515 -6.177 1.00 0.00 C ATOM 174 C TYR A 11 -4.087 0.749 -4.815 1.00 0.00 C ATOM 175 O TYR A 11 -3.943 -0.080 -3.925 1.00 0.00 O ATOM 176 CB TYR A 11 -4.421 -0.194 -7.138 1.00 0.00 C ATOM 177 CG TYR A 11 -4.664 -1.662 -6.849 1.00 0.00 C ATOM 178 CD1 TYR A 11 -5.232 -2.084 -5.653 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.347 -2.628 -7.796 1.00 0.00 C ATOM 180 CE1 TYR A 11 -5.470 -3.421 -5.410 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.586 -3.967 -7.561 1.00 0.00 C ATOM 182 CZ TYR A 11 -5.146 -4.356 -6.367 1.00 0.00 C ATOM 183 OH TYR A 11 -5.390 -5.687 -6.125 1.00 0.00 O ATOM 0 H TYR A 11 -2.208 -0.798 -5.141 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.225 1.476 -6.637 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.378 0.327 -7.115 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.032 -0.100 -8.152 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.491 -1.353 -4.901 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.905 -2.325 -8.734 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.908 -3.733 -4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.335 -4.704 -8.310 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.106 -6.218 -6.898 1.00 0.00 H new ATOM 193 N CYS A 12 -4.745 1.880 -4.637 1.00 0.00 N ATOM 194 CA CYS A 12 -5.342 2.213 -3.350 1.00 0.00 C ATOM 195 C CYS A 12 -6.804 1.781 -3.283 1.00 0.00 C ATOM 196 O CYS A 12 -7.575 1.988 -4.224 1.00 0.00 O ATOM 197 CB CYS A 12 -5.207 3.717 -3.109 1.00 0.00 C ATOM 198 SG CYS A 12 -5.812 4.295 -1.492 1.00 0.00 S ATOM 0 H CYS A 12 -4.881 2.584 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.813 1.670 -2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.157 3.992 -3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.749 4.245 -3.893 1.00 0.00 H new ATOM 203 N SER A 13 -7.173 1.158 -2.168 1.00 0.00 N ATOM 204 CA SER A 13 -8.527 0.668 -1.955 1.00 0.00 C ATOM 205 C SER A 13 -8.856 0.644 -0.459 1.00 0.00 C ATOM 206 O SER A 13 -7.956 0.673 0.382 1.00 0.00 O ATOM 207 CB SER A 13 -8.673 -0.730 -2.557 1.00 0.00 C ATOM 208 OG SER A 13 -8.256 -0.743 -3.916 1.00 0.00 O ATOM 0 H SER A 13 -6.541 0.980 -1.388 1.00 0.00 H new ATOM 0 HA SER A 13 -9.229 1.340 -2.449 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.079 -1.441 -1.983 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.712 -1.053 -2.488 1.00 0.00 H new ATOM 0 HG SER A 13 -8.356 -1.647 -4.280 1.00 0.00 H new ATOM 214 N ASN A 14 -10.143 0.607 -0.137 1.00 0.00 N ATOM 215 CA ASN A 14 -10.597 0.594 1.251 1.00 0.00 C ATOM 216 C ASN A 14 -9.965 -0.555 2.027 1.00 0.00 C ATOM 217 O ASN A 14 -9.704 -0.434 3.224 1.00 0.00 O ATOM 218 CB ASN A 14 -12.127 0.520 1.323 1.00 0.00 C ATOM 219 CG ASN A 14 -12.688 -0.787 0.797 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.489 -1.846 1.390 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.392 -0.722 -0.321 1.00 0.00 N ATOM 0 H ASN A 14 -10.897 0.585 -0.823 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.277 1.527 1.715 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.442 0.653 2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.551 1.346 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.793 -1.570 -0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -13.534 0.176 -0.783 1.00 0.00 H new ATOM 228 N THR A 15 -9.706 -1.659 1.348 1.00 0.00 N ATOM 229 CA THR A 15 -9.090 -2.813 1.981 1.00 0.00 C ATOM 230 C THR A 15 -8.265 -3.594 0.962 1.00 0.00 C ATOM 231 O THR A 15 -8.622 -3.665 -0.217 1.00 0.00 O ATOM 232 CB THR A 15 -10.141 -3.736 2.631 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.108 -4.148 1.656 1.00 0.00 O ATOM 234 CG2 THR A 15 -10.847 -3.035 3.785 1.00 0.00 C ATOM 0 H THR A 15 -9.913 -1.781 0.357 1.00 0.00 H new ATOM 0 HA THR A 15 -8.435 -2.447 2.772 1.00 0.00 H new ATOM 0 HB THR A 15 -9.623 -4.612 3.022 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.693 -3.393 1.437 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.582 -3.709 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.115 -2.753 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.349 -2.141 3.415 1.00 0.00 H new ATOM 242 N CYS A 16 -7.147 -4.147 1.410 1.00 0.00 N ATOM 243 CA CYS A 16 -6.253 -4.893 0.534 1.00 0.00 C ATOM 244 C CYS A 16 -6.246 -6.376 0.874 1.00 0.00 C ATOM 245 O CYS A 16 -6.337 -6.757 2.041 1.00 0.00 O ATOM 246 CB CYS A 16 -4.843 -4.318 0.643 1.00 0.00 C ATOM 247 SG CYS A 16 -4.760 -2.541 0.255 1.00 0.00 S ATOM 0 H CYS A 16 -6.836 -4.093 2.380 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.613 -4.795 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.469 -4.480 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.183 -4.862 -0.033 1.00 0.00 H new ATOM 252 N SER A 17 -6.139 -7.209 -0.150 1.00 0.00 N ATOM 253 CA SER A 17 -6.117 -8.649 0.034 1.00 0.00 C ATOM 254 C SER A 17 -4.955 -9.036 0.948 1.00 0.00 C ATOM 255 O SER A 17 -3.907 -8.394 0.932 1.00 0.00 O ATOM 256 CB SER A 17 -5.997 -9.350 -1.323 1.00 0.00 C ATOM 257 OG SER A 17 -6.355 -10.720 -1.230 1.00 0.00 O ATOM 0 H SER A 17 -6.066 -6.908 -1.122 1.00 0.00 H new ATOM 0 HA SER A 17 -7.048 -8.967 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.640 -8.853 -2.050 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.974 -9.263 -1.690 1.00 0.00 H new ATOM 0 HG SER A 17 -6.270 -11.141 -2.111 1.00 0.00 H new ATOM 263 N LYS A 18 -5.154 -10.068 1.754 1.00 0.00 N ATOM 264 CA LYS A 18 -4.137 -10.531 2.694 1.00 0.00 C ATOM 265 C LYS A 18 -2.750 -10.562 2.055 1.00 0.00 C ATOM 266 O LYS A 18 -1.772 -10.106 2.652 1.00 0.00 O ATOM 267 CB LYS A 18 -4.509 -11.918 3.224 1.00 0.00 C ATOM 268 CG LYS A 18 -5.756 -11.917 4.097 1.00 0.00 C ATOM 269 CD LYS A 18 -5.491 -11.268 5.448 1.00 0.00 C ATOM 270 CE LYS A 18 -6.781 -10.994 6.205 1.00 0.00 C ATOM 271 NZ LYS A 18 -7.565 -9.900 5.578 1.00 0.00 N ATOM 0 H LYS A 18 -6.019 -10.608 1.777 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.101 -9.825 3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.665 -12.591 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.672 -12.316 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.558 -11.383 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.098 -12.941 4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.851 -11.918 6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.949 -10.333 5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.384 -11.902 6.237 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.548 -10.730 7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.293 -9.569 6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.931 -9.111 5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.022 -10.252 4.712 1.00 0.00 H new ATOM 285 N THR A 19 -2.661 -11.095 0.847 1.00 0.00 N ATOM 286 CA THR A 19 -1.384 -11.169 0.152 1.00 0.00 C ATOM 287 C THR A 19 -0.795 -9.773 -0.001 1.00 0.00 C ATOM 288 O THR A 19 0.418 -9.578 0.090 1.00 0.00 O ATOM 289 CB THR A 19 -1.524 -11.826 -1.238 1.00 0.00 C ATOM 290 OG1 THR A 19 -0.228 -12.160 -1.762 1.00 0.00 O ATOM 291 CG2 THR A 19 -2.240 -10.901 -2.214 1.00 0.00 C ATOM 0 H THR A 19 -3.451 -11.480 0.330 1.00 0.00 H new ATOM 0 HA THR A 19 -0.718 -11.790 0.752 1.00 0.00 H new ATOM 0 HB THR A 19 -2.116 -12.733 -1.119 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.329 -12.577 -2.643 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.324 -11.391 -3.184 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.236 -10.673 -1.835 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.673 -9.977 -2.322 1.00 0.00 H new ATOM 299 N GLN A 20 -1.670 -8.807 -0.226 1.00 0.00 N ATOM 300 CA GLN A 20 -1.265 -7.423 -0.389 1.00 0.00 C ATOM 301 C GLN A 20 -0.951 -6.785 0.955 1.00 0.00 C ATOM 302 O GLN A 20 -1.672 -6.986 1.938 1.00 0.00 O ATOM 303 CB GLN A 20 -2.370 -6.620 -1.075 1.00 0.00 C ATOM 304 CG GLN A 20 -2.768 -7.145 -2.442 1.00 0.00 C ATOM 305 CD GLN A 20 -3.938 -6.380 -3.026 1.00 0.00 C ATOM 306 OE1 GLN A 20 -5.036 -6.377 -2.469 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.709 -5.705 -4.140 1.00 0.00 N ATOM 0 H GLN A 20 -2.676 -8.960 -0.300 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.367 -7.413 -1.007 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.250 -6.612 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.041 -5.586 -1.178 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.916 -7.076 -3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.028 -8.201 -2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.785 -5.732 -4.572 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.456 -5.157 -4.567 1.00 0.00 H new ATOM 316 N ILE A 21 0.104 -5.993 0.989 1.00 0.00 N ATOM 317 CA ILE A 21 0.481 -5.295 2.203 1.00 0.00 C ATOM 318 C ILE A 21 -0.455 -4.110 2.398 1.00 0.00 C ATOM 319 O ILE A 21 -0.631 -3.305 1.485 1.00 0.00 O ATOM 320 CB ILE A 21 1.944 -4.797 2.146 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.901 -5.988 2.002 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.280 -3.976 3.389 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.360 -5.598 1.883 1.00 0.00 C ATOM 0 H ILE A 21 0.714 -5.817 0.191 1.00 0.00 H new ATOM 0 HA ILE A 21 0.401 -5.989 3.040 1.00 0.00 H new ATOM 0 HB ILE A 21 2.062 -4.152 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.780 -6.644 2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.617 -6.564 1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.313 -3.634 3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.615 -3.114 3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.151 -4.593 4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.970 -6.496 1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.498 -4.968 1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.664 -5.049 2.774 1.00 0.00 H new ATOM 335 N TRP A 22 -1.058 -4.011 3.574 1.00 0.00 N ATOM 336 CA TRP A 22 -1.979 -2.920 3.873 1.00 0.00 C ATOM 337 C TRP A 22 -1.215 -1.629 4.119 1.00 0.00 C ATOM 338 O TRP A 22 -1.342 -1.002 5.173 1.00 0.00 O ATOM 339 CB TRP A 22 -2.856 -3.264 5.079 1.00 0.00 C ATOM 340 CG TRP A 22 -3.930 -4.256 4.762 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.774 -5.483 4.189 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.334 -4.092 4.985 1.00 0.00 C ATOM 343 NE1 TRP A 22 -4.995 -6.098 4.052 1.00 0.00 N ATOM 344 CE2 TRP A 22 -5.969 -5.262 4.532 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.114 -3.068 5.527 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.349 -5.436 4.606 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.481 -3.240 5.598 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.087 -4.416 5.140 1.00 0.00 C ATOM 0 H TRP A 22 -0.927 -4.673 4.339 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.629 -2.777 3.010 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.227 -3.661 5.876 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.314 -2.351 5.459 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.829 -5.909 3.887 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.151 -7.026 3.657 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -5.655 -2.158 5.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.819 -6.343 4.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.094 -2.454 6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.160 -4.520 5.210 1.00 0.00 H new ATOM 359 N ALA A 23 -0.421 -1.236 3.142 1.00 0.00 N ATOM 360 CA ALA A 23 0.363 -0.026 3.244 1.00 0.00 C ATOM 361 C ALA A 23 -0.542 1.194 3.264 1.00 0.00 C ATOM 362 O ALA A 23 -1.140 1.553 2.251 1.00 0.00 O ATOM 363 CB ALA A 23 1.353 0.058 2.091 1.00 0.00 C ATOM 0 H ALA A 23 -0.303 -1.742 2.264 1.00 0.00 H new ATOM 0 HA ALA A 23 0.923 -0.050 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.937 0.974 2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.021 -0.803 2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.811 0.063 1.145 1.00 0.00 H new ATOM 369 N THR A 24 -0.642 1.845 4.410 1.00 0.00 N ATOM 370 CA THR A 24 -1.470 3.027 4.507 1.00 0.00 C ATOM 371 C THR A 24 -0.769 4.181 3.810 1.00 0.00 C ATOM 372 O THR A 24 0.222 4.706 4.312 1.00 0.00 O ATOM 373 CB THR A 24 -1.750 3.391 5.980 1.00 0.00 C ATOM 374 OG1 THR A 24 -0.546 3.266 6.754 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.831 2.494 6.566 1.00 0.00 C ATOM 0 H THR A 24 -0.167 1.578 5.272 1.00 0.00 H new ATOM 0 HA THR A 24 -2.427 2.827 4.025 1.00 0.00 H new ATOM 0 HB THR A 24 -2.100 4.423 6.015 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.203 3.048 6.161 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.010 2.771 7.605 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.752 2.613 5.995 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.507 1.454 6.518 1.00 0.00 H new ATOM 383 N SER A 25 -1.273 4.565 2.649 1.00 0.00 N ATOM 384 CA SER A 25 -0.678 5.646 1.888 1.00 0.00 C ATOM 385 C SER A 25 -1.368 6.968 2.201 1.00 0.00 C ATOM 386 O SER A 25 -2.523 7.181 1.821 1.00 0.00 O ATOM 387 CB SER A 25 -0.765 5.342 0.395 1.00 0.00 C ATOM 388 OG SER A 25 -2.104 5.089 0.003 1.00 0.00 O ATOM 0 H SER A 25 -2.093 4.143 2.214 1.00 0.00 H new ATOM 0 HA SER A 25 0.371 5.734 2.171 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.369 6.183 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.144 4.477 0.160 1.00 0.00 H new ATOM 0 HG SER A 25 -2.709 5.317 0.740 1.00 0.00 H new ATOM 394 N HIS A 26 -0.660 7.849 2.887 1.00 0.00 N ATOM 395 CA HIS A 26 -1.197 9.151 3.246 1.00 0.00 C ATOM 396 C HIS A 26 -1.757 9.839 2.008 1.00 0.00 C ATOM 397 O HIS A 26 -2.814 10.469 2.053 1.00 0.00 O ATOM 398 CB HIS A 26 -0.103 10.016 3.879 1.00 0.00 C ATOM 399 CG HIS A 26 -0.593 11.340 4.387 1.00 0.00 C ATOM 400 ND1 HIS A 26 -1.845 11.843 4.489 1.00 0.00 N flip ATOM 401 CD2 HIS A 26 0.247 12.313 4.879 1.00 0.00 C flip ATOM 402 CE1 HIS A 26 -1.739 13.098 5.034 1.00 0.00 C flip ATOM 403 NE2 HIS A 26 -0.466 13.355 5.259 1.00 0.00 N flip ATOM 0 H HIS A 26 0.294 7.685 3.208 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.000 9.016 3.971 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.349 9.466 4.704 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.682 10.188 3.143 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -2.708 11.376 4.212 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.322 12.235 4.944 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.562 13.765 5.244 1.00 0.00 H new ATOM 412 N GLY A 27 -1.038 9.705 0.901 1.00 0.00 N ATOM 413 CA GLY A 27 -1.463 10.314 -0.344 1.00 0.00 C ATOM 414 C GLY A 27 -2.711 9.674 -0.923 1.00 0.00 C ATOM 415 O GLY A 27 -2.952 9.751 -2.132 1.00 0.00 O ATOM 0 H GLY A 27 -0.164 9.183 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.650 11.375 -0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.654 10.243 -1.071 1.00 0.00 H new ATOM 419 N CYS A 28 -3.519 9.058 -0.073 1.00 0.00 N ATOM 420 CA CYS A 28 -4.749 8.434 -0.524 1.00 0.00 C ATOM 421 C CYS A 28 -5.767 8.350 0.598 1.00 0.00 C ATOM 422 O CYS A 28 -5.416 8.279 1.779 1.00 0.00 O ATOM 423 CB CYS A 28 -4.514 7.036 -1.095 1.00 0.00 C ATOM 424 SG CYS A 28 -6.041 6.290 -1.767 1.00 0.00 S ATOM 0 H CYS A 28 -3.344 8.978 0.929 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.138 9.069 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.763 7.090 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.111 6.391 -0.314 1.00 0.00 H new ATOM 429 N LYS A 29 -7.028 8.366 0.205 1.00 0.00 N ATOM 430 CA LYS A 29 -8.142 8.295 1.132 1.00 0.00 C ATOM 431 C LYS A 29 -8.171 6.953 1.866 1.00 0.00 C ATOM 432 O LYS A 29 -8.333 6.906 3.087 1.00 0.00 O ATOM 433 CB LYS A 29 -9.447 8.502 0.358 1.00 0.00 C ATOM 434 CG LYS A 29 -9.633 7.509 -0.784 1.00 0.00 C ATOM 435 CD LYS A 29 -10.774 7.900 -1.711 1.00 0.00 C ATOM 436 CE LYS A 29 -10.469 9.186 -2.468 1.00 0.00 C ATOM 437 NZ LYS A 29 -11.408 9.406 -3.596 1.00 0.00 N ATOM 0 H LYS A 29 -7.309 8.429 -0.773 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.025 9.077 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.288 8.415 1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.467 9.515 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.709 7.442 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.826 6.518 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.958 7.094 -2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.687 8.027 -1.130 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.523 10.031 -1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.448 9.149 -2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.164 10.292 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.339 8.613 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.380 9.468 -3.231 1.00 0.00 H new ATOM 451 N MET A 30 -8.026 5.867 1.111 1.00 0.00 N ATOM 452 CA MET A 30 -8.049 4.520 1.681 1.00 0.00 C ATOM 453 C MET A 30 -6.635 3.948 1.809 1.00 0.00 C ATOM 454 O MET A 30 -5.661 4.700 1.841 1.00 0.00 O ATOM 455 CB MET A 30 -8.924 3.608 0.813 1.00 0.00 C ATOM 456 CG MET A 30 -10.398 4.006 0.765 1.00 0.00 C ATOM 457 SD MET A 30 -11.337 3.480 2.219 1.00 0.00 S ATOM 458 CE MET A 30 -10.657 4.532 3.499 1.00 0.00 C ATOM 0 H MET A 30 -7.891 5.892 0.100 1.00 0.00 H new ATOM 0 HA MET A 30 -8.473 4.575 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.528 3.604 -0.203 1.00 0.00 H new ATOM 0 HB3 MET A 30 -8.848 2.588 1.188 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.470 5.089 0.668 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.853 3.575 -0.127 1.00 0.00 H new ATOM 0 HE1 MET A 30 -11.424 4.740 4.244 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.816 4.028 3.975 1.00 0.00 H new ATOM 0 HE3 MET A 30 -10.316 5.468 3.057 1.00 0.00 H new ATOM 468 N TYR A 31 -6.527 2.621 1.882 1.00 0.00 N ATOM 469 CA TYR A 31 -5.234 1.956 2.009 1.00 0.00 C ATOM 470 C TYR A 31 -4.604 1.731 0.643 1.00 0.00 C ATOM 471 O TYR A 31 -5.295 1.720 -0.375 1.00 0.00 O ATOM 472 CB TYR A 31 -5.375 0.592 2.699 1.00 0.00 C ATOM 473 CG TYR A 31 -5.964 0.628 4.090 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.309 0.907 4.292 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.178 0.346 5.201 1.00 0.00 C ATOM 476 CE1 TYR A 31 -7.853 0.910 5.560 1.00 0.00 C ATOM 477 CE2 TYR A 31 -5.716 0.344 6.472 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.053 0.627 6.648 1.00 0.00 C ATOM 479 OH TYR A 31 -7.593 0.623 7.917 1.00 0.00 O ATOM 0 H TYR A 31 -7.324 1.985 1.855 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.601 2.608 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.998 -0.049 2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.391 0.127 2.751 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.940 1.125 3.443 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.129 0.125 5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.900 1.133 5.700 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.092 0.122 7.325 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.895 0.404 8.569 1.00 0.00 H new ATOM 489 N CYS A 32 -3.300 1.509 0.635 1.00 0.00 N ATOM 490 CA CYS A 32 -2.580 1.230 -0.593 1.00 0.00 C ATOM 491 C CYS A 32 -2.318 -0.263 -0.668 1.00 0.00 C ATOM 492 O CYS A 32 -1.798 -0.859 0.277 1.00 0.00 O ATOM 493 CB CYS A 32 -1.262 2.005 -0.652 1.00 0.00 C ATOM 494 SG CYS A 32 -0.280 1.707 -2.161 1.00 0.00 S ATOM 0 H CYS A 32 -2.717 1.517 1.472 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.183 1.549 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.478 3.071 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.660 1.740 0.217 1.00 0.00 H new ATOM 499 N CYS A 33 -2.695 -0.864 -1.777 1.00 0.00 N ATOM 500 CA CYS A 33 -2.520 -2.289 -1.967 1.00 0.00 C ATOM 501 C CYS A 33 -1.330 -2.549 -2.869 1.00 0.00 C ATOM 502 O CYS A 33 -1.207 -1.954 -3.943 1.00 0.00 O ATOM 503 CB CYS A 33 -3.783 -2.887 -2.584 1.00 0.00 C ATOM 504 SG CYS A 33 -5.315 -2.462 -1.695 1.00 0.00 S ATOM 0 H CYS A 33 -3.128 -0.384 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.339 -2.758 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.867 -2.546 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.682 -3.972 -2.614 1.00 0.00 H new ATOM 509 N LEU A 34 -0.459 -3.437 -2.426 1.00 0.00 N ATOM 510 CA LEU A 34 0.735 -3.779 -3.171 1.00 0.00 C ATOM 511 C LEU A 34 1.003 -5.271 -3.062 1.00 0.00 C ATOM 512 O LEU A 34 0.776 -5.867 -2.008 1.00 0.00 O ATOM 513 CB LEU A 34 1.924 -2.985 -2.626 1.00 0.00 C ATOM 514 CG LEU A 34 1.792 -1.465 -2.741 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.569 -0.768 -1.634 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.283 -1.005 -4.100 1.00 0.00 C ATOM 0 H LEU A 34 -0.560 -3.939 -1.544 1.00 0.00 H new ATOM 0 HA LEU A 34 0.591 -3.526 -4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.065 -3.244 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.824 -3.298 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 34 0.740 -1.200 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.460 0.312 -1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.181 -1.081 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.623 -1.035 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.186 0.078 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.329 -1.285 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.687 -1.477 -4.881 1.00 0.00 H new ATOM 528 N PRO A 35 1.488 -5.895 -4.145 1.00 0.00 N ATOM 529 CA PRO A 35 1.786 -7.324 -4.153 1.00 0.00 C ATOM 530 C PRO A 35 2.753 -7.687 -3.036 1.00 0.00 C ATOM 531 O PRO A 35 3.648 -6.910 -2.712 1.00 0.00 O ATOM 532 CB PRO A 35 2.444 -7.562 -5.517 1.00 0.00 C ATOM 533 CG PRO A 35 2.029 -6.410 -6.366 1.00 0.00 C ATOM 534 CD PRO A 35 1.792 -5.253 -5.435 1.00 0.00 C ATOM 0 HA PRO A 35 0.894 -7.931 -3.997 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.529 -7.611 -5.426 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.117 -8.507 -5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.802 -6.168 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.125 -6.648 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.669 -4.610 -5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.966 -4.629 -5.775 1.00 0.00 H new ATOM 542 N ALA A 36 2.581 -8.863 -2.456 1.00 0.00 N ATOM 543 CA ALA A 36 3.455 -9.314 -1.384 1.00 0.00 C ATOM 544 C ALA A 36 4.913 -9.192 -1.813 1.00 0.00 C ATOM 545 O ALA A 36 5.811 -9.033 -0.986 1.00 0.00 O ATOM 546 CB ALA A 36 3.127 -10.750 -1.001 1.00 0.00 C ATOM 0 H ALA A 36 1.845 -9.523 -2.708 1.00 0.00 H new ATOM 0 HA ALA A 36 3.295 -8.683 -0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.789 -11.073 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.092 -10.809 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.264 -11.398 -1.867 1.00 0.00 H new ATOM 552 N SER A 37 5.130 -9.277 -3.116 1.00 0.00 N ATOM 553 CA SER A 37 6.458 -9.185 -3.701 1.00 0.00 C ATOM 554 C SER A 37 7.068 -7.801 -3.466 1.00 0.00 C ATOM 555 O SER A 37 8.291 -7.654 -3.387 1.00 0.00 O ATOM 556 CB SER A 37 6.376 -9.481 -5.202 1.00 0.00 C ATOM 557 OG SER A 37 7.662 -9.511 -5.800 1.00 0.00 O ATOM 0 H SER A 37 4.386 -9.412 -3.801 1.00 0.00 H new ATOM 0 HA SER A 37 7.103 -9.920 -3.220 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.879 -10.439 -5.358 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.765 -8.722 -5.690 1.00 0.00 H new ATOM 0 HG SER A 37 7.573 -9.704 -6.757 1.00 0.00 H new ATOM 563 N TRP A 38 6.204 -6.799 -3.366 1.00 0.00 N ATOM 564 CA TRP A 38 6.626 -5.419 -3.148 1.00 0.00 C ATOM 565 C TRP A 38 7.520 -5.305 -1.922 1.00 0.00 C ATOM 566 O TRP A 38 7.279 -5.949 -0.899 1.00 0.00 O ATOM 567 CB TRP A 38 5.402 -4.522 -2.968 1.00 0.00 C ATOM 568 CG TRP A 38 5.729 -3.088 -2.666 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.353 -2.190 -3.484 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.449 -2.392 -1.446 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.461 -0.973 -2.852 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.915 -1.073 -1.597 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.843 -2.759 -0.243 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.788 -0.120 -0.585 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.720 -1.816 0.758 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.188 -0.510 0.581 1.00 0.00 C ATOM 0 H TRP A 38 5.193 -6.918 -3.433 1.00 0.00 H new ATOM 0 HA TRP A 38 7.193 -5.099 -4.022 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.799 -4.562 -3.875 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.789 -4.921 -2.160 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.709 -2.404 -4.481 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.879 -0.133 -3.251 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.476 -3.764 -0.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.150 0.889 -0.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.255 -2.091 1.693 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.073 0.206 1.382 1.00 0.00 H new ATOM 587 N LYS A 39 8.538 -4.469 -2.025 1.00 0.00 N ATOM 588 CA LYS A 39 9.455 -4.247 -0.921 1.00 0.00 C ATOM 589 C LYS A 39 9.053 -2.989 -0.170 1.00 0.00 C ATOM 590 O LYS A 39 8.875 -1.926 -0.770 1.00 0.00 O ATOM 591 CB LYS A 39 10.895 -4.136 -1.425 1.00 0.00 C ATOM 592 CG LYS A 39 11.320 -5.301 -2.306 1.00 0.00 C ATOM 593 CD LYS A 39 10.941 -6.642 -1.693 1.00 0.00 C ATOM 594 CE LYS A 39 11.353 -7.796 -2.590 1.00 0.00 C ATOM 595 NZ LYS A 39 10.748 -9.082 -2.156 1.00 0.00 N ATOM 0 H LYS A 39 8.751 -3.931 -2.865 1.00 0.00 H new ATOM 0 HA LYS A 39 9.403 -5.099 -0.243 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.005 -3.208 -1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.567 -4.073 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.853 -5.205 -3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.398 -5.264 -2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.419 -6.747 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.865 -6.676 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.053 -7.582 -3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.439 -7.887 -2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.218 -9.870 -2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.868 -9.193 -1.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.734 -9.085 -2.389 1.00 0.00 H new ATOM 609 N TRP A 40 8.895 -3.118 1.137 1.00 0.00 N ATOM 610 CA TRP A 40 8.497 -2.002 1.968 1.00 0.00 C ATOM 611 C TRP A 40 9.662 -1.021 2.141 1.00 0.00 C ATOM 612 O TRP A 40 10.324 -0.651 1.168 1.00 0.00 O ATOM 613 CB TRP A 40 7.994 -2.525 3.318 1.00 0.00 C ATOM 614 CG TRP A 40 7.427 -1.475 4.231 1.00 0.00 C ATOM 615 CD1 TRP A 40 7.183 -1.619 5.565 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.047 -0.129 3.898 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.666 -0.460 6.079 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.572 0.469 5.081 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.055 0.633 2.722 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.112 1.781 5.123 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.600 1.936 2.768 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.134 2.497 3.960 1.00 0.00 C ATOM 0 H TRP A 40 9.038 -3.991 1.644 1.00 0.00 H new ATOM 0 HA TRP A 40 7.684 -1.459 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.229 -3.280 3.137 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.818 -3.023 3.828 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.371 -2.518 6.134 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.394 -0.313 7.051 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.411 0.208 1.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.750 2.218 6.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.604 2.532 1.867 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.784 3.519 3.962 1.00 0.00 H new ATOM 633 N LYS A 41 9.917 -0.612 3.375 1.00 0.00 N ATOM 634 CA LYS A 41 11.004 0.315 3.672 1.00 0.00 C ATOM 635 C LYS A 41 12.330 -0.430 3.766 1.00 0.00 C ATOM 636 O LYS A 41 12.334 -1.661 3.553 1.00 0.00 O ATOM 637 CB LYS A 41 10.719 1.069 4.976 1.00 0.00 C ATOM 638 CG LYS A 41 9.545 2.030 4.870 1.00 0.00 C ATOM 639 CD LYS A 41 9.111 2.559 6.230 1.00 0.00 C ATOM 640 CE LYS A 41 10.184 3.422 6.875 1.00 0.00 C ATOM 641 NZ LYS A 41 9.717 4.027 8.151 1.00 0.00 N ATOM 642 OXT LYS A 41 13.361 0.213 4.049 1.00 0.00 O ATOM 0 H LYS A 41 9.384 -0.908 4.192 1.00 0.00 H new ATOM 0 HA LYS A 41 11.074 1.039 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.519 0.348 5.768 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.610 1.625 5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.819 2.866 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.705 1.524 4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.197 3.142 6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.876 1.721 6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.071 2.818 7.063 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.478 4.213 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.477 4.608 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.886 4.624 7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.461 3.273 8.820 1.00 0.00 H new