USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.0574) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -133:sc= 0.499 (180deg=-0.349) USER MOD Single : A 4 TYR OH : rot 158:sc= -1.18 USER MOD Single : A 7 THR OG1 : rot 89:sc= 0.835 USER MOD Single : A 11 TYR OH : rot -21:sc= 0.00379 USER MOD Single : A 13 TYR OH : rot -158:sc= -0.286 USER MOD Single : A 22 ASN : amide:sc= -1.26 X(o=-1.3,f=-0.79) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 116:sc= 0.148 USER MOD Single : A 29 SER OG : rot 180:sc= -0.151 USER MOD Single : A 46 LYS NZ :NH3+ -108:sc= 0.482 (180deg=-0.557) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.456 -12.786 2.712 1.00 0.00 N ATOM 2 CA MET A 1 -4.003 -12.786 2.712 1.00 0.00 C ATOM 3 C MET A 1 -3.454 -11.417 3.119 1.00 0.00 C ATOM 4 O MET A 1 -2.544 -11.328 3.940 1.00 0.00 O ATOM 5 CB MET A 1 -3.492 -13.146 1.315 1.00 0.00 C ATOM 6 CG MET A 1 -2.857 -14.538 1.306 1.00 0.00 C ATOM 7 SD MET A 1 -1.077 -14.396 1.316 1.00 0.00 S ATOM 8 CE MET A 1 -0.633 -16.098 1.623 1.00 0.00 C ATOM 0 H1 MET A 1 -5.803 -13.755 2.566 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.803 -12.427 3.624 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.803 -12.175 1.945 1.00 0.00 H new ATOM 0 HA MET A 1 -3.659 -13.524 3.436 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.316 -13.114 0.603 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.760 -12.406 0.990 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.190 -15.104 2.176 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.181 -15.089 0.423 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.452 -16.190 1.660 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.057 -16.419 2.574 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.023 -16.726 0.822 1.00 0.00 H new ATOM 18 N LYS A 2 -4.033 -10.383 2.525 1.00 0.00 N ATOM 19 CA LYS A 2 -3.613 -9.022 2.815 1.00 0.00 C ATOM 20 C LYS A 2 -2.407 -8.668 1.944 1.00 0.00 C ATOM 21 O LYS A 2 -2.077 -9.395 1.008 1.00 0.00 O ATOM 22 CB LYS A 2 -3.361 -8.848 4.314 1.00 0.00 C ATOM 23 CG LYS A 2 -4.032 -7.576 4.838 1.00 0.00 C ATOM 24 CD LYS A 2 -5.516 -7.816 5.122 1.00 0.00 C ATOM 25 CE LYS A 2 -6.372 -6.678 4.562 1.00 0.00 C ATOM 26 NZ LYS A 2 -7.570 -6.468 5.405 1.00 0.00 N ATOM 0 H LYS A 2 -4.789 -10.460 1.845 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.405 -8.317 2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.744 -9.714 4.854 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.289 -8.802 4.503 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.533 -7.246 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.923 -6.775 4.107 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.827 -8.762 4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.675 -7.901 6.197 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.785 -5.761 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.675 -6.911 3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.140 -5.692 5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.138 -7.339 5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.276 -6.225 6.372 1.00 0.00 H new ATOM 39 N LYS A 3 -1.781 -7.550 2.282 1.00 0.00 N ATOM 40 CA LYS A 3 -0.618 -7.091 1.542 1.00 0.00 C ATOM 41 C LYS A 3 -1.027 -6.777 0.101 1.00 0.00 C ATOM 42 O LYS A 3 -1.432 -7.670 -0.641 1.00 0.00 O ATOM 43 CB LYS A 3 0.522 -8.106 1.650 1.00 0.00 C ATOM 44 CG LYS A 3 0.972 -8.272 3.103 1.00 0.00 C ATOM 45 CD LYS A 3 1.947 -7.165 3.505 1.00 0.00 C ATOM 46 CE LYS A 3 3.315 -7.375 2.853 1.00 0.00 C ATOM 47 NZ LYS A 3 3.660 -6.225 1.989 1.00 0.00 N ATOM 0 H LYS A 3 -2.057 -6.949 3.058 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.233 -6.167 1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.196 -9.068 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.364 -7.779 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.103 -8.253 3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.447 -9.244 3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.544 -6.196 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.056 -7.148 4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.076 -7.500 3.623 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.306 -8.291 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.006 -6.572 1.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.815 -5.636 1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.402 -5.657 2.446 1.00 0.00 H new ATOM 60 N TYR A 4 -0.906 -5.505 -0.251 1.00 0.00 N ATOM 61 CA TYR A 4 -1.258 -5.063 -1.589 1.00 0.00 C ATOM 62 C TYR A 4 -0.027 -4.550 -2.339 1.00 0.00 C ATOM 63 O TYR A 4 1.095 -4.657 -1.845 1.00 0.00 O ATOM 64 CB TYR A 4 -2.246 -3.909 -1.406 1.00 0.00 C ATOM 65 CG TYR A 4 -2.975 -3.922 -0.061 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.331 -3.481 1.078 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.276 -4.376 0.014 1.00 0.00 C ATOM 68 CE1 TYR A 4 -3.018 -3.493 2.343 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.962 -4.388 1.280 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.299 -3.946 2.382 1.00 0.00 C ATOM 71 OH TYR A 4 -4.947 -3.958 3.578 1.00 0.00 O ATOM 0 H TYR A 4 -0.569 -4.767 0.367 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.679 -5.886 -2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.710 -2.965 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.983 -3.945 -2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.312 -3.127 1.020 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.780 -4.722 -0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.526 -3.150 3.241 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.980 -4.740 1.353 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.915 -3.960 3.426 1.00 0.00 H new ATOM 81 N VAL A 5 -0.277 -4.003 -3.519 1.00 0.00 N ATOM 82 CA VAL A 5 0.797 -3.473 -4.342 1.00 0.00 C ATOM 83 C VAL A 5 0.322 -2.192 -5.030 1.00 0.00 C ATOM 84 O VAL A 5 -0.855 -2.060 -5.360 1.00 0.00 O ATOM 85 CB VAL A 5 1.275 -4.540 -5.329 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.124 -3.918 -6.440 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.043 -5.650 -4.608 1.00 0.00 C ATOM 0 H VAL A 5 -1.208 -3.915 -3.925 1.00 0.00 H new ATOM 0 HA VAL A 5 1.657 -3.211 -3.726 1.00 0.00 H new ATOM 0 HB VAL A 5 0.395 -4.988 -5.791 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.451 -4.698 -7.128 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.531 -3.181 -6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.996 -3.431 -6.003 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.371 -6.395 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.912 -5.224 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.394 -6.122 -3.871 1.00 0.00 H new ATOM 97 N CYS A 6 1.263 -1.280 -5.225 1.00 0.00 N ATOM 98 CA CYS A 6 0.956 -0.013 -5.868 1.00 0.00 C ATOM 99 C CYS A 6 0.073 -0.294 -7.086 1.00 0.00 C ATOM 100 O CYS A 6 -0.931 0.384 -7.299 1.00 0.00 O ATOM 101 CB CYS A 6 2.225 0.752 -6.248 1.00 0.00 C ATOM 102 SG CYS A 6 2.044 1.878 -7.678 1.00 0.00 S ATOM 0 H CYS A 6 2.238 -1.393 -4.949 1.00 0.00 H new ATOM 0 HA CYS A 6 0.419 0.630 -5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.554 1.332 -5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.014 0.033 -6.468 1.00 0.00 H new ATOM 107 N THR A 7 0.480 -1.295 -7.853 1.00 0.00 N ATOM 108 CA THR A 7 -0.262 -1.674 -9.044 1.00 0.00 C ATOM 109 C THR A 7 -0.098 -0.613 -10.134 1.00 0.00 C ATOM 110 O THR A 7 -1.039 -0.328 -10.874 1.00 0.00 O ATOM 111 CB THR A 7 -1.718 -1.909 -8.639 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.629 -2.773 -7.509 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.489 -2.730 -9.675 1.00 0.00 C ATOM 0 H THR A 7 1.313 -1.855 -7.673 1.00 0.00 H new ATOM 0 HA THR A 7 0.124 -2.599 -9.473 1.00 0.00 H new ATOM 0 HB THR A 7 -2.214 -0.949 -8.494 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.553 -2.237 -6.692 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.517 -2.868 -9.339 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.487 -2.205 -10.630 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.013 -3.703 -9.795 1.00 0.00 H new ATOM 121 N VAL A 8 1.102 -0.057 -10.198 1.00 0.00 N ATOM 122 CA VAL A 8 1.401 0.967 -11.186 1.00 0.00 C ATOM 123 C VAL A 8 2.897 0.938 -11.507 1.00 0.00 C ATOM 124 O VAL A 8 3.286 0.991 -12.672 1.00 0.00 O ATOM 125 CB VAL A 8 0.923 2.331 -10.686 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.649 3.278 -11.856 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.313 2.187 -9.796 1.00 0.00 C ATOM 0 H VAL A 8 1.879 -0.296 -9.582 1.00 0.00 H new ATOM 0 HA VAL A 8 0.865 0.770 -12.115 1.00 0.00 H new ATOM 0 HB VAL A 8 1.721 2.765 -10.083 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.310 4.241 -11.473 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.563 3.418 -12.433 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.122 2.851 -12.497 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.632 3.172 -9.454 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.118 1.722 -10.364 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.071 1.565 -8.934 1.00 0.00 H new ATOM 137 N CYS A 9 3.694 0.855 -10.452 1.00 0.00 N ATOM 138 CA CYS A 9 5.139 0.819 -10.607 1.00 0.00 C ATOM 139 C CYS A 9 5.661 -0.458 -9.944 1.00 0.00 C ATOM 140 O CYS A 9 6.426 -1.207 -10.549 1.00 0.00 O ATOM 141 CB CYS A 9 5.801 2.072 -10.032 1.00 0.00 C ATOM 142 SG CYS A 9 6.011 2.065 -8.215 1.00 0.00 S ATOM 0 H CYS A 9 3.367 0.812 -9.487 1.00 0.00 H new ATOM 0 HA CYS A 9 5.394 0.808 -11.667 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.780 2.194 -10.496 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.205 2.941 -10.311 1.00 0.00 H new ATOM 147 N GLY A 10 5.227 -0.665 -8.709 1.00 0.00 N ATOM 148 CA GLY A 10 5.642 -1.838 -7.958 1.00 0.00 C ATOM 149 C GLY A 10 6.064 -1.457 -6.537 1.00 0.00 C ATOM 150 O GLY A 10 7.217 -1.100 -6.303 1.00 0.00 O ATOM 0 H GLY A 10 4.593 -0.041 -8.210 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.824 -2.557 -7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.471 -2.327 -8.469 1.00 0.00 H new ATOM 154 N TYR A 11 5.106 -1.547 -5.626 1.00 0.00 N ATOM 155 CA TYR A 11 5.364 -1.217 -4.234 1.00 0.00 C ATOM 156 C TYR A 11 4.383 -1.939 -3.309 1.00 0.00 C ATOM 157 O TYR A 11 3.210 -1.578 -3.238 1.00 0.00 O ATOM 158 CB TYR A 11 5.145 0.292 -4.112 1.00 0.00 C ATOM 159 CG TYR A 11 5.151 0.807 -2.671 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.294 0.701 -1.905 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.013 1.377 -2.137 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.300 1.186 -0.549 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.019 1.861 -0.781 1.00 0.00 C ATOM 164 CZ TYR A 11 5.162 1.742 -0.054 1.00 0.00 C ATOM 165 OH TYR A 11 5.167 2.199 1.227 1.00 0.00 O ATOM 0 H TYR A 11 4.150 -1.843 -5.824 1.00 0.00 H new ATOM 0 HA TYR A 11 6.372 -1.518 -3.948 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.923 0.808 -4.675 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.192 0.549 -4.575 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.184 0.254 -2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.118 1.460 -2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.188 1.110 0.061 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.135 2.309 -0.351 1.00 0.00 H new ATOM 0 HH TYR A 11 5.892 1.767 1.726 1.00 0.00 H new ATOM 175 N GLU A 12 4.901 -2.947 -2.621 1.00 0.00 N ATOM 176 CA GLU A 12 4.085 -3.723 -1.703 1.00 0.00 C ATOM 177 C GLU A 12 4.105 -3.089 -0.310 1.00 0.00 C ATOM 178 O GLU A 12 5.167 -2.932 0.289 1.00 0.00 O ATOM 179 CB GLU A 12 4.554 -5.178 -1.649 1.00 0.00 C ATOM 180 CG GLU A 12 5.940 -5.285 -1.011 1.00 0.00 C ATOM 181 CD GLU A 12 6.495 -6.705 -1.138 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.017 -7.485 -1.975 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.459 -6.989 -0.329 1.00 0.00 O ATOM 0 H GLU A 12 5.875 -3.244 -2.681 1.00 0.00 H new ATOM 0 HA GLU A 12 3.058 -3.720 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.841 -5.773 -1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.581 -5.593 -2.657 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.620 -4.581 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.882 -5.006 0.041 1.00 0.00 H new ATOM 191 N TYR A 13 2.917 -2.743 0.164 1.00 0.00 N ATOM 192 CA TYR A 13 2.784 -2.129 1.474 1.00 0.00 C ATOM 193 C TYR A 13 2.447 -3.176 2.538 1.00 0.00 C ATOM 194 O TYR A 13 1.672 -4.097 2.284 1.00 0.00 O ATOM 195 CB TYR A 13 1.622 -1.141 1.362 1.00 0.00 C ATOM 196 CG TYR A 13 1.035 -0.714 2.709 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.740 0.147 3.526 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.197 -1.190 3.107 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.188 0.549 4.794 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.749 -0.788 4.375 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.029 0.062 5.156 1.00 0.00 C ATOM 202 OH TYR A 13 -0.550 0.442 6.353 1.00 0.00 O ATOM 0 H TYR A 13 2.038 -2.876 -0.336 1.00 0.00 H new ATOM 0 HA TYR A 13 3.716 -1.646 1.767 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.963 -0.254 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.833 -1.591 0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.705 0.519 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.748 -1.864 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.729 1.222 5.443 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.713 -1.153 4.699 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.217 -0.215 6.643 1.00 0.00 H new ATOM 212 N ASP A 14 3.045 -3.000 3.707 1.00 0.00 N ATOM 213 CA ASP A 14 2.818 -3.918 4.810 1.00 0.00 C ATOM 214 C ASP A 14 2.018 -3.207 5.903 1.00 0.00 C ATOM 215 O ASP A 14 2.532 -2.310 6.570 1.00 0.00 O ATOM 216 CB ASP A 14 4.142 -4.384 5.420 1.00 0.00 C ATOM 217 CG ASP A 14 4.173 -5.851 5.855 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.103 -6.597 5.517 1.00 0.00 O ATOM 219 OD2 ASP A 14 3.174 -6.226 6.580 1.00 0.00 O ATOM 0 H ASP A 14 3.687 -2.235 3.914 1.00 0.00 H new ATOM 0 HA ASP A 14 2.275 -4.781 4.424 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.937 -4.219 4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.366 -3.759 6.285 1.00 0.00 H new ATOM 225 N PRO A 15 0.740 -3.646 6.057 1.00 0.00 N ATOM 226 CA PRO A 15 -0.136 -3.061 7.058 1.00 0.00 C ATOM 227 C PRO A 15 0.235 -3.544 8.461 1.00 0.00 C ATOM 228 O PRO A 15 0.028 -2.831 9.442 1.00 0.00 O ATOM 229 CB PRO A 15 -1.539 -3.472 6.641 1.00 0.00 C ATOM 230 CG PRO A 15 -1.365 -4.650 5.696 1.00 0.00 C ATOM 231 CD PRO A 15 0.098 -4.706 5.286 1.00 0.00 C ATOM 0 HA PRO A 15 -0.051 -1.975 7.108 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.138 -3.752 7.508 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.057 -2.649 6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.660 -5.578 6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.003 -4.534 4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.535 -5.679 5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.215 -4.543 4.215 1.00 0.00 H new ATOM 239 N ALA A 16 0.778 -4.752 8.513 1.00 0.00 N ATOM 240 CA ALA A 16 1.181 -5.338 9.780 1.00 0.00 C ATOM 241 C ALA A 16 2.443 -4.635 10.284 1.00 0.00 C ATOM 242 O ALA A 16 2.908 -4.904 11.390 1.00 0.00 O ATOM 243 CB ALA A 16 1.383 -6.844 9.604 1.00 0.00 C ATOM 0 H ALA A 16 0.948 -5.341 7.698 1.00 0.00 H new ATOM 0 HA ALA A 16 0.404 -5.199 10.532 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.685 -7.284 10.554 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.450 -7.300 9.273 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.158 -7.022 8.859 1.00 0.00 H new ATOM 249 N GLU A 17 2.961 -3.748 9.448 1.00 0.00 N ATOM 250 CA GLU A 17 4.161 -3.004 9.795 1.00 0.00 C ATOM 251 C GLU A 17 3.867 -1.502 9.813 1.00 0.00 C ATOM 252 O GLU A 17 4.077 -0.838 10.827 1.00 0.00 O ATOM 253 CB GLU A 17 5.304 -3.328 8.832 1.00 0.00 C ATOM 254 CG GLU A 17 6.643 -2.836 9.386 1.00 0.00 C ATOM 255 CD GLU A 17 7.634 -3.993 9.533 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.218 -5.158 9.624 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.876 -3.648 9.551 1.00 0.00 O ATOM 0 H GLU A 17 2.572 -3.527 8.531 1.00 0.00 H new ATOM 0 HA GLU A 17 4.476 -3.305 10.794 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.349 -4.404 8.664 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.113 -2.862 7.865 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.059 -2.078 8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.487 -2.360 10.354 1.00 0.00 H new ATOM 265 N GLY A 18 3.388 -1.012 8.680 1.00 0.00 N ATOM 266 CA GLY A 18 3.064 0.399 8.552 1.00 0.00 C ATOM 267 C GLY A 18 3.913 1.061 7.465 1.00 0.00 C ATOM 268 O GLY A 18 4.226 0.437 6.452 1.00 0.00 O ATOM 0 H GLY A 18 3.216 -1.567 7.841 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.007 0.513 8.312 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.230 0.902 9.505 1.00 0.00 H new ATOM 272 N ASP A 19 4.261 2.315 7.713 1.00 0.00 N ATOM 273 CA ASP A 19 5.068 3.068 6.768 1.00 0.00 C ATOM 274 C ASP A 19 5.531 4.370 7.423 1.00 0.00 C ATOM 275 O ASP A 19 4.714 5.148 7.912 1.00 0.00 O ATOM 276 CB ASP A 19 4.261 3.428 5.519 1.00 0.00 C ATOM 277 CG ASP A 19 5.081 3.562 4.235 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.014 4.585 3.537 1.00 0.00 O ATOM 279 OD2 ASP A 19 5.825 2.546 3.954 1.00 0.00 O ATOM 0 H ASP A 19 3.999 2.828 8.554 1.00 0.00 H new ATOM 0 HA ASP A 19 5.918 2.449 6.482 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.497 2.666 5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.741 4.369 5.700 1.00 0.00 H new ATOM 285 N PRO A 20 6.876 4.573 7.412 1.00 0.00 N ATOM 286 CA PRO A 20 7.458 5.767 7.999 1.00 0.00 C ATOM 287 C PRO A 20 7.232 6.986 7.101 1.00 0.00 C ATOM 288 O PRO A 20 7.002 8.089 7.593 1.00 0.00 O ATOM 289 CB PRO A 20 8.929 5.435 8.191 1.00 0.00 C ATOM 290 CG PRO A 20 9.210 4.249 7.283 1.00 0.00 C ATOM 291 CD PRO A 20 7.875 3.673 6.842 1.00 0.00 C ATOM 0 HA PRO A 20 6.997 6.036 8.950 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.559 6.285 7.929 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.141 5.189 9.231 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.796 4.561 6.418 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.796 3.495 7.810 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.800 3.635 5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.744 2.654 7.206 1.00 0.00 H new ATOM 299 N ASP A 21 7.306 6.744 5.801 1.00 0.00 N ATOM 300 CA ASP A 21 7.113 7.807 4.830 1.00 0.00 C ATOM 301 C ASP A 21 5.933 8.680 5.264 1.00 0.00 C ATOM 302 O ASP A 21 6.048 9.903 5.316 1.00 0.00 O ATOM 303 CB ASP A 21 6.796 7.238 3.445 1.00 0.00 C ATOM 304 CG ASP A 21 7.462 7.970 2.278 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.859 8.853 1.650 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.668 7.594 2.016 1.00 0.00 O ATOM 0 H ASP A 21 7.497 5.827 5.397 1.00 0.00 H new ATOM 0 HA ASP A 21 8.034 8.388 4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.101 6.192 3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.716 7.259 3.299 1.00 0.00 H new ATOM 312 N ASN A 22 4.826 8.016 5.563 1.00 0.00 N ATOM 313 CA ASN A 22 3.627 8.716 5.991 1.00 0.00 C ATOM 314 C ASN A 22 3.365 8.415 7.468 1.00 0.00 C ATOM 315 O ASN A 22 2.215 8.373 7.903 1.00 0.00 O ATOM 316 CB ASN A 22 2.406 8.255 5.191 1.00 0.00 C ATOM 317 CG ASN A 22 2.333 8.972 3.842 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.523 9.858 3.623 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.222 8.541 2.951 1.00 0.00 N ATOM 0 H ASN A 22 4.734 7.001 5.517 1.00 0.00 H new ATOM 0 HA ASN A 22 3.783 9.783 5.830 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.456 7.178 5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.498 8.451 5.761 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.253 8.956 2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.872 7.795 3.199 1.00 0.00 H new ATOM 326 N GLY A 23 4.452 8.213 8.199 1.00 0.00 N ATOM 327 CA GLY A 23 4.354 7.917 9.618 1.00 0.00 C ATOM 328 C GLY A 23 3.110 7.079 9.920 1.00 0.00 C ATOM 329 O GLY A 23 2.064 7.619 10.276 1.00 0.00 O ATOM 0 H GLY A 23 5.404 8.249 7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.245 7.381 9.943 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.317 8.847 10.185 1.00 0.00 H new ATOM 333 N VAL A 24 3.265 5.772 9.765 1.00 0.00 N ATOM 334 CA VAL A 24 2.167 4.854 10.016 1.00 0.00 C ATOM 335 C VAL A 24 2.593 3.832 11.072 1.00 0.00 C ATOM 336 O VAL A 24 3.785 3.608 11.279 1.00 0.00 O ATOM 337 CB VAL A 24 1.716 4.206 8.705 1.00 0.00 C ATOM 338 CG1 VAL A 24 1.057 2.849 8.962 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.778 5.133 7.929 1.00 0.00 C ATOM 0 H VAL A 24 4.134 5.327 9.469 1.00 0.00 H new ATOM 0 HA VAL A 24 1.304 5.390 10.412 1.00 0.00 H new ATOM 0 HB VAL A 24 2.602 4.037 8.093 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.746 2.410 8.014 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.769 2.186 9.452 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.186 2.983 9.603 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.473 4.648 7.002 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.103 5.348 8.533 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.296 6.064 7.698 1.00 0.00 H new ATOM 349 N LYS A 25 1.596 3.239 11.712 1.00 0.00 N ATOM 350 CA LYS A 25 1.853 2.247 12.742 1.00 0.00 C ATOM 351 C LYS A 25 1.611 0.849 12.168 1.00 0.00 C ATOM 352 O LYS A 25 0.958 0.702 11.136 1.00 0.00 O ATOM 353 CB LYS A 25 1.029 2.549 13.995 1.00 0.00 C ATOM 354 CG LYS A 25 1.757 3.542 14.903 1.00 0.00 C ATOM 355 CD LYS A 25 0.834 4.694 15.307 1.00 0.00 C ATOM 356 CE LYS A 25 -0.021 4.313 16.518 1.00 0.00 C ATOM 357 NZ LYS A 25 -1.346 4.967 16.443 1.00 0.00 N ATOM 0 H LYS A 25 0.609 3.426 11.537 1.00 0.00 H new ATOM 0 HA LYS A 25 2.895 2.287 13.058 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.060 2.956 13.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.837 1.625 14.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.116 3.029 15.795 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.633 3.937 14.388 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.429 5.577 15.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.188 4.958 14.470 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.145 3.231 16.557 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.486 4.609 17.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.913 4.698 17.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.223 6.000 16.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.834 4.664 15.576 1.00 0.00 H new ATOM 370 N PRO A 26 2.164 -0.169 12.881 1.00 0.00 N ATOM 371 CA PRO A 26 2.014 -1.549 12.454 1.00 0.00 C ATOM 372 C PRO A 26 0.603 -2.064 12.747 1.00 0.00 C ATOM 373 O PRO A 26 -0.039 -1.618 13.697 1.00 0.00 O ATOM 374 CB PRO A 26 3.093 -2.313 13.205 1.00 0.00 C ATOM 375 CG PRO A 26 3.501 -1.422 14.368 1.00 0.00 C ATOM 376 CD PRO A 26 2.943 -0.032 14.108 1.00 0.00 C ATOM 0 HA PRO A 26 2.134 -1.671 11.378 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.717 -3.272 13.561 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.944 -2.525 12.558 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.115 -1.819 15.307 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.587 -1.387 14.459 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.321 0.306 14.936 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.742 0.700 13.990 1.00 0.00 H new ATOM 384 N GLY A 27 0.163 -2.996 11.914 1.00 0.00 N ATOM 385 CA GLY A 27 -1.160 -3.576 12.073 1.00 0.00 C ATOM 386 C GLY A 27 -2.225 -2.700 11.411 1.00 0.00 C ATOM 387 O GLY A 27 -3.379 -3.108 11.284 1.00 0.00 O ATOM 0 H GLY A 27 0.699 -3.364 11.128 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.179 -4.573 11.633 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.386 -3.691 13.133 1.00 0.00 H new ATOM 391 N THR A 28 -1.801 -1.512 11.006 1.00 0.00 N ATOM 392 CA THR A 28 -2.705 -0.575 10.360 1.00 0.00 C ATOM 393 C THR A 28 -3.060 -1.059 8.953 1.00 0.00 C ATOM 394 O THR A 28 -2.190 -1.515 8.212 1.00 0.00 O ATOM 395 CB THR A 28 -2.046 0.806 10.379 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.899 1.102 11.765 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.976 1.905 9.861 1.00 0.00 C ATOM 0 H THR A 28 -0.844 -1.177 11.113 1.00 0.00 H new ATOM 0 HA THR A 28 -3.653 -0.507 10.895 1.00 0.00 H new ATOM 0 HB THR A 28 -1.138 0.783 9.776 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.946 1.163 11.987 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.460 2.864 9.896 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.263 1.684 8.833 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.869 1.950 10.485 1.00 0.00 H new ATOM 405 N SER A 29 -4.339 -0.944 8.628 1.00 0.00 N ATOM 406 CA SER A 29 -4.820 -1.365 7.323 1.00 0.00 C ATOM 407 C SER A 29 -4.658 -0.226 6.313 1.00 0.00 C ATOM 408 O SER A 29 -4.763 0.945 6.672 1.00 0.00 O ATOM 409 CB SER A 29 -6.282 -1.810 7.392 1.00 0.00 C ATOM 410 OG SER A 29 -7.180 -0.707 7.310 1.00 0.00 O ATOM 0 H SER A 29 -5.057 -0.565 9.246 1.00 0.00 H new ATOM 0 HA SER A 29 -4.224 -2.218 6.998 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.488 -2.506 6.579 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.453 -2.349 8.324 1.00 0.00 H new ATOM 0 HG SER A 29 -8.103 -1.033 7.356 1.00 0.00 H new ATOM 416 N PHE A 30 -4.407 -0.611 5.071 1.00 0.00 N ATOM 417 CA PHE A 30 -4.230 0.363 4.007 1.00 0.00 C ATOM 418 C PHE A 30 -5.398 1.351 3.969 1.00 0.00 C ATOM 419 O PHE A 30 -5.189 2.562 3.924 1.00 0.00 O ATOM 420 CB PHE A 30 -4.193 -0.415 2.690 1.00 0.00 C ATOM 421 CG PHE A 30 -3.744 0.418 1.488 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.657 1.135 0.778 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.432 0.442 1.129 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.240 1.908 -0.337 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.016 1.216 0.013 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.928 1.932 -0.696 1.00 0.00 C ATOM 0 H PHE A 30 -4.322 -1.584 4.777 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.314 0.930 4.170 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.521 -1.266 2.801 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.186 -0.818 2.490 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.699 1.116 1.063 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.707 -0.127 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.964 2.477 -0.901 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.975 1.236 -0.272 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.611 2.520 -1.545 1.00 0.00 H new ATOM 436 N ASP A 31 -6.601 0.797 3.989 1.00 0.00 N ATOM 437 CA ASP A 31 -7.802 1.614 3.958 1.00 0.00 C ATOM 438 C ASP A 31 -7.736 2.653 5.079 1.00 0.00 C ATOM 439 O ASP A 31 -8.300 3.740 4.957 1.00 0.00 O ATOM 440 CB ASP A 31 -9.054 0.763 4.175 1.00 0.00 C ATOM 441 CG ASP A 31 -9.941 0.589 2.940 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.700 1.202 1.890 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.930 -0.226 3.089 1.00 0.00 O ATOM 0 H ASP A 31 -6.770 -0.208 4.026 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.858 2.094 2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.748 -0.223 4.526 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.648 1.214 4.970 1.00 0.00 H new ATOM 449 N ASP A 32 -7.044 2.282 6.146 1.00 0.00 N ATOM 450 CA ASP A 32 -6.897 3.168 7.288 1.00 0.00 C ATOM 451 C ASP A 32 -5.984 4.336 6.909 1.00 0.00 C ATOM 452 O ASP A 32 -6.113 5.431 7.452 1.00 0.00 O ATOM 453 CB ASP A 32 -6.263 2.438 8.474 1.00 0.00 C ATOM 454 CG ASP A 32 -6.823 2.823 9.844 1.00 0.00 C ATOM 455 OD1 ASP A 32 -7.451 2.002 10.531 1.00 0.00 O ATOM 456 OD2 ASP A 32 -6.590 4.038 10.207 1.00 0.00 O ATOM 0 H ASP A 32 -6.579 1.380 6.244 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.889 3.521 7.570 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.394 1.365 8.333 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.190 2.632 8.469 1.00 0.00 H new ATOM 462 N LEU A 33 -5.081 4.061 5.978 1.00 0.00 N ATOM 463 CA LEU A 33 -4.147 5.075 5.519 1.00 0.00 C ATOM 464 C LEU A 33 -4.922 6.329 5.111 1.00 0.00 C ATOM 465 O LEU A 33 -6.112 6.257 4.809 1.00 0.00 O ATOM 466 CB LEU A 33 -3.252 4.517 4.411 1.00 0.00 C ATOM 467 CG LEU A 33 -2.405 3.298 4.783 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.812 2.642 3.534 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.326 3.671 5.802 1.00 0.00 C ATOM 0 H LEU A 33 -4.977 3.151 5.530 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.473 5.365 6.325 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.882 4.252 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.584 5.311 4.077 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.054 2.561 5.257 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.214 1.778 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.618 2.320 2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.181 3.360 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.738 2.787 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.673 4.434 5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.797 4.058 6.706 1.00 0.00 H new ATOM 481 N PRO A 34 -4.197 7.480 5.115 1.00 0.00 N ATOM 482 CA PRO A 34 -4.803 8.748 4.749 1.00 0.00 C ATOM 483 C PRO A 34 -5.008 8.842 3.235 1.00 0.00 C ATOM 484 O PRO A 34 -4.424 8.069 2.478 1.00 0.00 O ATOM 485 CB PRO A 34 -3.855 9.808 5.287 1.00 0.00 C ATOM 486 CG PRO A 34 -2.530 9.101 5.522 1.00 0.00 C ATOM 487 CD PRO A 34 -2.785 7.603 5.467 1.00 0.00 C ATOM 0 HA PRO A 34 -5.800 8.874 5.170 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.740 10.626 4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.237 10.240 6.212 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.802 9.392 4.765 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.114 9.382 6.489 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.149 7.120 4.726 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.573 7.130 6.426 1.00 0.00 H new ATOM 495 N ALA A 35 -5.839 9.795 2.840 1.00 0.00 N ATOM 496 CA ALA A 35 -6.128 9.999 1.431 1.00 0.00 C ATOM 497 C ALA A 35 -4.907 10.620 0.750 1.00 0.00 C ATOM 498 O ALA A 35 -4.670 10.392 -0.435 1.00 0.00 O ATOM 499 CB ALA A 35 -7.380 10.866 1.287 1.00 0.00 C ATOM 0 H ALA A 35 -6.321 10.435 3.471 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.332 9.048 0.939 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.597 11.019 0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.225 10.367 1.762 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.212 11.830 1.766 1.00 0.00 H new ATOM 505 N ASP A 36 -4.165 11.394 1.528 1.00 0.00 N ATOM 506 CA ASP A 36 -2.974 12.050 1.015 1.00 0.00 C ATOM 507 C ASP A 36 -1.837 11.032 0.920 1.00 0.00 C ATOM 508 O ASP A 36 -0.715 11.381 0.554 1.00 0.00 O ATOM 509 CB ASP A 36 -2.523 13.179 1.944 1.00 0.00 C ATOM 510 CG ASP A 36 -1.569 14.194 1.312 1.00 0.00 C ATOM 511 OD1 ASP A 36 -1.997 15.120 0.607 1.00 0.00 O ATOM 512 OD2 ASP A 36 -0.320 14.003 1.572 1.00 0.00 O ATOM 0 H ASP A 36 -4.365 11.582 2.510 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.213 12.464 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.406 13.708 2.304 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.037 12.740 2.815 1.00 0.00 H new ATOM 518 N TRP A 37 -2.164 9.793 1.258 1.00 0.00 N ATOM 519 CA TRP A 37 -1.184 8.722 1.216 1.00 0.00 C ATOM 520 C TRP A 37 -1.171 8.148 -0.203 1.00 0.00 C ATOM 521 O TRP A 37 -2.222 7.824 -0.754 1.00 0.00 O ATOM 522 CB TRP A 37 -1.478 7.668 2.285 1.00 0.00 C ATOM 523 CG TRP A 37 -0.408 6.579 2.396 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.493 6.404 3.372 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.163 5.515 1.452 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.297 5.310 3.128 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.886 4.752 1.923 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.807 5.207 0.241 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.384 3.632 1.246 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.297 4.085 -0.424 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.758 3.307 0.037 1.00 0.00 C ATOM 0 H TRP A 37 -3.095 9.507 1.562 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.188 9.101 1.447 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.579 8.163 3.251 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.437 7.200 2.065 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.579 7.040 4.241 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.054 4.973 3.723 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.630 5.790 -0.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.206 3.050 1.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.756 3.805 -1.361 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.094 2.455 -0.535 1.00 0.00 H new ATOM 542 N VAL A 38 0.030 8.039 -0.752 1.00 0.00 N ATOM 543 CA VAL A 38 0.193 7.510 -2.095 1.00 0.00 C ATOM 544 C VAL A 38 1.553 6.819 -2.205 1.00 0.00 C ATOM 545 O VAL A 38 2.497 7.184 -1.505 1.00 0.00 O ATOM 546 CB VAL A 38 0.005 8.627 -3.124 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.436 9.142 -3.118 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.996 9.767 -2.883 1.00 0.00 C ATOM 0 H VAL A 38 0.899 8.308 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.570 6.761 -2.305 1.00 0.00 H new ATOM 0 HB VAL A 38 0.207 8.211 -4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.542 9.935 -3.858 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.115 8.325 -3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.678 9.533 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.841 10.547 -3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.840 10.180 -1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.014 9.387 -2.963 1.00 0.00 H new ATOM 558 N CYS A 39 1.612 5.834 -3.089 1.00 0.00 N ATOM 559 CA CYS A 39 2.841 5.089 -3.299 1.00 0.00 C ATOM 560 C CYS A 39 4.015 6.067 -3.223 1.00 0.00 C ATOM 561 O CYS A 39 4.248 6.836 -4.154 1.00 0.00 O ATOM 562 CB CYS A 39 2.820 4.325 -4.624 1.00 0.00 C ATOM 563 SG CYS A 39 4.452 3.714 -5.184 1.00 0.00 S ATOM 0 H CYS A 39 0.828 5.535 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 39 2.948 4.333 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.144 3.476 -4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.407 4.975 -5.395 1.00 0.00 H new ATOM 568 N PRO A 40 4.742 6.005 -2.075 1.00 0.00 N ATOM 569 CA PRO A 40 5.886 6.876 -1.865 1.00 0.00 C ATOM 570 C PRO A 40 7.087 6.412 -2.692 1.00 0.00 C ATOM 571 O PRO A 40 8.209 6.365 -2.190 1.00 0.00 O ATOM 572 CB PRO A 40 6.143 6.833 -0.368 1.00 0.00 C ATOM 573 CG PRO A 40 5.436 5.587 0.141 1.00 0.00 C ATOM 574 CD PRO A 40 4.495 5.106 -0.951 1.00 0.00 C ATOM 0 HA PRO A 40 5.703 7.899 -2.195 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.211 6.790 -0.156 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.757 7.728 0.120 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.161 4.812 0.389 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.881 5.809 1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.698 4.070 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.455 5.153 -0.627 1.00 0.00 H new ATOM 582 N VAL A 41 6.810 6.082 -3.945 1.00 0.00 N ATOM 583 CA VAL A 41 7.854 5.624 -4.846 1.00 0.00 C ATOM 584 C VAL A 41 7.677 6.297 -6.209 1.00 0.00 C ATOM 585 O VAL A 41 8.583 6.973 -6.694 1.00 0.00 O ATOM 586 CB VAL A 41 7.842 4.096 -4.927 1.00 0.00 C ATOM 587 CG1 VAL A 41 9.124 3.572 -5.576 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.633 3.475 -3.545 1.00 0.00 C ATOM 0 H VAL A 41 5.878 6.123 -4.357 1.00 0.00 H new ATOM 0 HA VAL A 41 8.836 5.908 -4.469 1.00 0.00 H new ATOM 0 HB VAL A 41 7.003 3.800 -5.557 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.090 2.483 -5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.212 3.975 -6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.985 3.884 -4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.629 2.388 -3.631 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.441 3.783 -2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.680 3.810 -3.136 1.00 0.00 H new ATOM 598 N CYS A 42 6.504 6.088 -6.788 1.00 0.00 N ATOM 599 CA CYS A 42 6.196 6.666 -8.085 1.00 0.00 C ATOM 600 C CYS A 42 5.201 7.809 -7.878 1.00 0.00 C ATOM 601 O CYS A 42 5.313 8.857 -8.512 1.00 0.00 O ATOM 602 CB CYS A 42 5.663 5.615 -9.060 1.00 0.00 C ATOM 603 SG CYS A 42 3.889 5.211 -8.859 1.00 0.00 S ATOM 0 H CYS A 42 5.755 5.526 -6.383 1.00 0.00 H new ATOM 0 HA CYS A 42 7.107 7.057 -8.537 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.828 5.968 -10.078 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.245 4.701 -8.941 1.00 0.00 H new ATOM 608 N GLY A 43 4.249 7.569 -6.988 1.00 0.00 N ATOM 609 CA GLY A 43 3.235 8.565 -6.689 1.00 0.00 C ATOM 610 C GLY A 43 1.834 8.032 -6.998 1.00 0.00 C ATOM 611 O GLY A 43 0.889 8.806 -7.140 1.00 0.00 O ATOM 0 H GLY A 43 4.159 6.698 -6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.297 8.848 -5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.422 9.466 -7.273 1.00 0.00 H new ATOM 615 N ALA A 44 1.746 6.713 -7.092 1.00 0.00 N ATOM 616 CA ALA A 44 0.477 6.067 -7.382 1.00 0.00 C ATOM 617 C ALA A 44 -0.509 6.359 -6.249 1.00 0.00 C ATOM 618 O ALA A 44 -0.132 6.360 -5.078 1.00 0.00 O ATOM 619 CB ALA A 44 0.702 4.568 -7.587 1.00 0.00 C ATOM 0 H ALA A 44 2.532 6.075 -6.973 1.00 0.00 H new ATOM 0 HA ALA A 44 0.047 6.461 -8.303 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.250 4.084 -7.804 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.387 4.414 -8.421 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.130 4.137 -6.682 1.00 0.00 H new ATOM 625 N PRO A 45 -1.786 6.607 -6.647 1.00 0.00 N ATOM 626 CA PRO A 45 -2.829 6.900 -5.678 1.00 0.00 C ATOM 627 C PRO A 45 -3.267 5.631 -4.944 1.00 0.00 C ATOM 628 O PRO A 45 -3.353 4.561 -5.545 1.00 0.00 O ATOM 629 CB PRO A 45 -3.948 7.536 -6.486 1.00 0.00 C ATOM 630 CG PRO A 45 -3.687 7.154 -7.934 1.00 0.00 C ATOM 631 CD PRO A 45 -2.269 6.615 -8.025 1.00 0.00 C ATOM 0 HA PRO A 45 -2.494 7.573 -4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.922 7.174 -6.156 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.952 8.619 -6.363 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.403 6.402 -8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.809 8.020 -8.585 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.253 5.614 -8.456 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.646 7.245 -8.659 1.00 0.00 H new ATOM 639 N LYS A 46 -3.533 5.792 -3.656 1.00 0.00 N ATOM 640 CA LYS A 46 -3.960 4.673 -2.834 1.00 0.00 C ATOM 641 C LYS A 46 -5.196 4.026 -3.463 1.00 0.00 C ATOM 642 O LYS A 46 -5.548 2.897 -3.129 1.00 0.00 O ATOM 643 CB LYS A 46 -4.170 5.121 -1.387 1.00 0.00 C ATOM 644 CG LYS A 46 -5.527 5.808 -1.216 1.00 0.00 C ATOM 645 CD LYS A 46 -6.516 4.896 -0.488 1.00 0.00 C ATOM 646 CE LYS A 46 -6.301 4.952 1.025 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.671 6.284 1.553 1.00 0.00 N ATOM 0 H LYS A 46 -3.461 6.681 -3.161 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.183 3.909 -2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.109 4.259 -0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.373 5.805 -1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.401 6.735 -0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.927 6.078 -2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.536 5.197 -0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.396 3.871 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.900 4.182 1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.258 4.739 1.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.810 6.802 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.183 6.818 0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.280 6.169 2.388 1.00 0.00 H new ATOM 660 N SER A 47 -5.820 4.771 -4.364 1.00 0.00 N ATOM 661 CA SER A 47 -7.009 4.285 -5.043 1.00 0.00 C ATOM 662 C SER A 47 -6.615 3.306 -6.151 1.00 0.00 C ATOM 663 O SER A 47 -7.431 2.495 -6.587 1.00 0.00 O ATOM 664 CB SER A 47 -7.825 5.442 -5.622 1.00 0.00 C ATOM 665 OG SER A 47 -9.228 5.226 -5.487 1.00 0.00 O ATOM 0 H SER A 47 -5.524 5.708 -4.639 1.00 0.00 H new ATOM 0 HA SER A 47 -7.632 3.767 -4.314 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.550 6.368 -5.117 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.577 5.569 -6.676 1.00 0.00 H new ATOM 0 HG SER A 47 -9.714 5.987 -5.867 1.00 0.00 H new ATOM 671 N GLU A 48 -5.365 3.415 -6.576 1.00 0.00 N ATOM 672 CA GLU A 48 -4.853 2.550 -7.625 1.00 0.00 C ATOM 673 C GLU A 48 -4.088 1.373 -7.016 1.00 0.00 C ATOM 674 O GLU A 48 -3.191 0.818 -7.649 1.00 0.00 O ATOM 675 CB GLU A 48 -3.971 3.333 -8.600 1.00 0.00 C ATOM 676 CG GLU A 48 -4.810 4.285 -9.454 1.00 0.00 C ATOM 677 CD GLU A 48 -3.916 5.230 -10.260 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.805 4.846 -10.654 1.00 0.00 O ATOM 679 OE2 GLU A 48 -4.413 6.401 -10.473 1.00 0.00 O ATOM 0 H GLU A 48 -4.691 4.089 -6.213 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.698 2.155 -8.189 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.223 3.900 -8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.431 2.640 -9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.442 3.711 -10.131 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.474 4.865 -8.813 1.00 0.00 H new ATOM 687 N PHE A 49 -4.470 1.028 -5.796 1.00 0.00 N ATOM 688 CA PHE A 49 -3.831 -0.073 -5.095 1.00 0.00 C ATOM 689 C PHE A 49 -4.740 -1.302 -5.059 1.00 0.00 C ATOM 690 O PHE A 49 -5.932 -1.190 -4.773 1.00 0.00 O ATOM 691 CB PHE A 49 -3.573 0.399 -3.662 1.00 0.00 C ATOM 692 CG PHE A 49 -2.174 0.975 -3.439 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.856 2.201 -3.935 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.248 0.262 -2.743 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.558 2.737 -3.727 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.051 0.798 -2.536 1.00 0.00 C ATOM 697 CZ PHE A 49 0.369 2.024 -3.032 1.00 0.00 C ATOM 0 H PHE A 49 -5.214 1.491 -5.274 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.908 -0.352 -5.604 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.312 1.156 -3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.722 -0.440 -2.982 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.591 2.767 -4.487 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.500 -0.711 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.306 3.711 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.787 0.232 -1.984 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.357 2.431 -2.874 1.00 0.00 H new ATOM 707 N GLU A 50 -4.144 -2.449 -5.352 1.00 0.00 N ATOM 708 CA GLU A 50 -4.886 -3.698 -5.357 1.00 0.00 C ATOM 709 C GLU A 50 -4.161 -4.749 -4.515 1.00 0.00 C ATOM 710 O GLU A 50 -2.932 -4.758 -4.449 1.00 0.00 O ATOM 711 CB GLU A 50 -5.108 -4.198 -6.786 1.00 0.00 C ATOM 712 CG GLU A 50 -5.560 -5.660 -6.791 1.00 0.00 C ATOM 713 CD GLU A 50 -6.464 -5.950 -7.991 1.00 0.00 C ATOM 714 OE1 GLU A 50 -5.966 -6.282 -9.077 1.00 0.00 O ATOM 715 OE2 GLU A 50 -7.728 -5.822 -7.765 1.00 0.00 O ATOM 0 H GLU A 50 -3.156 -2.539 -5.588 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.865 -3.518 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.858 -3.580 -7.279 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.186 -4.097 -7.358 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.688 -6.314 -6.821 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.094 -5.883 -5.867 1.00 0.00 H new ATOM 723 N ALA A 51 -4.951 -5.611 -3.891 1.00 0.00 N ATOM 724 CA ALA A 51 -4.400 -6.664 -3.056 1.00 0.00 C ATOM 725 C ALA A 51 -3.801 -7.754 -3.947 1.00 0.00 C ATOM 726 O ALA A 51 -4.472 -8.270 -4.839 1.00 0.00 O ATOM 727 CB ALA A 51 -5.490 -7.203 -2.127 1.00 0.00 C ATOM 0 H ALA A 51 -5.969 -5.601 -3.947 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.599 -6.275 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.076 -7.993 -1.501 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.861 -6.396 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.310 -7.604 -2.723 1.00 0.00 H new ATOM 733 N ALA A 52 -2.545 -8.074 -3.673 1.00 0.00 N ATOM 734 CA ALA A 52 -1.848 -9.094 -4.438 1.00 0.00 C ATOM 735 C ALA A 52 -1.914 -10.424 -3.685 1.00 0.00 C ATOM 736 O ALA A 52 -0.893 -11.083 -3.492 1.00 0.00 O ATOM 737 CB ALA A 52 -0.410 -8.642 -4.700 1.00 0.00 C ATOM 0 H ALA A 52 -1.992 -7.645 -2.931 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.325 -9.240 -5.407 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.113 -9.407 -5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.419 -7.709 -5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.102 -8.488 -3.750 1.00 0.00 H new TER 743 ALA A 52 HETATM 744 NI NI A 53 4.022 3.223 -7.498 1.00 0.00 NI