USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 361 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 32 THR OG1 : rot -110:sc= 1.39 USER MOD Set 1.2: A 33 ASN :FLIP amide:sc= 0.351 F(o=1.1,f=1.7) USER MOD Single : A 1 LYS N :NH3+ -175:sc= 0 (180deg=-0.0238) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.556) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.249) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 28 SER OG : rot 80:sc= 0.695 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.065 -1.135 -5.084 1.00 0.00 N ATOM 2 CA LYS A 1 -11.243 -1.033 -5.973 1.00 0.00 C ATOM 3 C LYS A 1 -12.500 -1.559 -5.223 1.00 0.00 C ATOM 4 O LYS A 1 -13.321 -0.746 -4.787 1.00 0.00 O ATOM 5 CB LYS A 1 -10.914 -1.691 -7.342 1.00 0.00 C ATOM 6 CG LYS A 1 -11.971 -1.454 -8.443 1.00 0.00 C ATOM 7 CD LYS A 1 -11.589 -2.116 -9.781 1.00 0.00 C ATOM 8 CE LYS A 1 -12.621 -1.854 -10.892 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.233 -2.507 -12.154 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.240 -0.707 -5.550 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.258 -0.634 -4.193 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.868 -2.136 -4.883 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.491 -0.002 -6.224 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.954 -1.311 -7.691 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.797 -2.765 -7.195 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.932 -1.845 -8.109 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.098 -0.382 -8.595 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.616 -1.744 -10.100 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.486 -3.191 -9.633 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.598 -2.221 -10.577 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.720 -0.780 -11.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.950 -2.310 -12.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.312 -2.138 -12.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.163 -3.534 -12.006 1.00 0.00 H new ATOM 24 N LYS A 2 -12.646 -2.891 -5.070 1.00 0.00 N ATOM 25 CA LYS A 2 -13.809 -3.519 -4.377 1.00 0.00 C ATOM 26 C LYS A 2 -13.529 -3.809 -2.870 1.00 0.00 C ATOM 27 O LYS A 2 -14.346 -3.420 -2.030 1.00 0.00 O ATOM 28 CB LYS A 2 -14.272 -4.802 -5.128 1.00 0.00 C ATOM 29 CG LYS A 2 -14.812 -4.622 -6.568 1.00 0.00 C ATOM 30 CD LYS A 2 -16.149 -3.852 -6.669 1.00 0.00 C ATOM 31 CE LYS A 2 -16.727 -3.743 -8.095 1.00 0.00 C ATOM 32 NZ LYS A 2 -15.962 -2.829 -8.965 1.00 0.00 N ATOM 0 H LYS A 2 -11.967 -3.567 -5.420 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.623 -2.794 -4.401 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.430 -5.493 -5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.050 -5.280 -4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.061 -4.097 -7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.941 -5.606 -7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.884 -4.343 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.004 -2.847 -6.273 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.747 -4.734 -8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.759 -3.399 -8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.400 -2.799 -9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.964 -1.874 -8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.982 -3.168 -9.049 1.00 0.00 H new ATOM 45 N LYS A 3 -12.421 -4.507 -2.534 1.00 0.00 N ATOM 46 CA LYS A 3 -12.047 -4.837 -1.135 1.00 0.00 C ATOM 47 C LYS A 3 -10.523 -4.557 -1.034 1.00 0.00 C ATOM 48 O LYS A 3 -9.699 -5.389 -1.417 1.00 0.00 O ATOM 49 CB LYS A 3 -12.405 -6.304 -0.763 1.00 0.00 C ATOM 50 CG LYS A 3 -13.919 -6.601 -0.649 1.00 0.00 C ATOM 51 CD LYS A 3 -14.293 -8.015 -0.149 1.00 0.00 C ATOM 52 CE LYS A 3 -14.100 -9.178 -1.146 1.00 0.00 C ATOM 53 NZ LYS A 3 -12.705 -9.646 -1.249 1.00 0.00 N ATOM 0 H LYS A 3 -11.758 -4.859 -3.225 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.606 -4.232 -0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.976 -6.968 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.930 -6.548 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.364 -5.869 0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.374 -6.451 -1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.701 -8.228 0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.338 -8.001 0.159 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.732 -10.013 -0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.441 -8.860 -2.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.694 -10.641 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.195 -9.066 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.241 -9.561 -0.322 1.00 0.00 H new ATOM 66 N CYS A 4 -10.200 -3.372 -0.495 1.00 0.00 N ATOM 67 CA CYS A 4 -8.868 -2.753 -0.470 1.00 0.00 C ATOM 68 C CYS A 4 -8.286 -2.476 0.956 1.00 0.00 C ATOM 69 O CYS A 4 -8.777 -2.962 1.980 1.00 0.00 O ATOM 70 CB CYS A 4 -9.210 -1.453 -1.175 1.00 0.00 C ATOM 71 SG CYS A 4 -10.576 -0.508 -0.506 1.00 0.00 S ATOM 0 H CYS A 4 -10.901 -2.788 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.091 -3.379 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.323 -0.819 -1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.432 -1.680 -2.218 1.00 0.00 H new ATOM 76 N ILE A 5 -7.198 -1.676 0.966 1.00 0.00 N ATOM 77 CA ILE A 5 -6.506 -1.196 2.181 1.00 0.00 C ATOM 78 C ILE A 5 -7.082 0.220 2.538 1.00 0.00 C ATOM 79 O ILE A 5 -7.774 0.364 3.549 1.00 0.00 O ATOM 80 CB ILE A 5 -4.963 -1.223 1.907 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.367 -2.597 1.502 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.135 -0.550 2.996 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.275 -3.655 2.596 1.00 0.00 C ATOM 0 H ILE A 5 -6.766 -1.337 0.106 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.675 -1.830 3.052 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.881 -0.612 1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.968 -3.002 0.688 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.365 -2.430 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.078 -0.608 2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.430 0.496 3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.304 -1.056 3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.842 -4.567 2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.645 -3.287 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.272 -3.868 2.981 1.00 0.00 H new ATOM 95 N ALA A 6 -6.757 1.246 1.711 1.00 0.00 N ATOM 96 CA ALA A 6 -7.125 2.674 1.908 1.00 0.00 C ATOM 97 C ALA A 6 -6.514 3.333 3.181 1.00 0.00 C ATOM 98 O ALA A 6 -7.227 3.671 4.131 1.00 0.00 O ATOM 99 CB ALA A 6 -8.640 2.882 1.724 1.00 0.00 C ATOM 0 H ALA A 6 -6.214 1.099 0.860 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.640 3.240 1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.884 3.934 1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.929 2.582 0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.181 2.278 2.452 1.00 0.00 H new ATOM 105 N LYS A 7 -5.175 3.495 3.181 1.00 0.00 N ATOM 106 CA LYS A 7 -4.398 4.056 4.316 1.00 0.00 C ATOM 107 C LYS A 7 -2.930 4.187 3.833 1.00 0.00 C ATOM 108 O LYS A 7 -2.322 3.216 3.375 1.00 0.00 O ATOM 109 CB LYS A 7 -4.472 3.278 5.673 1.00 0.00 C ATOM 110 CG LYS A 7 -4.557 1.739 5.646 1.00 0.00 C ATOM 111 CD LYS A 7 -4.587 1.089 7.046 1.00 0.00 C ATOM 112 CE LYS A 7 -4.645 -0.452 7.039 1.00 0.00 C ATOM 113 NZ LYS A 7 -5.932 -0.988 6.550 1.00 0.00 N ATOM 0 H LYS A 7 -4.591 3.238 2.385 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.854 5.013 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.592 3.549 6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.342 3.647 6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.453 1.444 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.703 1.347 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.700 1.403 7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.452 1.469 7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.839 -0.836 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.467 -0.820 8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.905 -2.027 6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.703 -0.649 7.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.094 -0.665 5.575 1.00 0.00 H new ATOM 126 N ASP A 8 -2.341 5.384 4.010 1.00 0.00 N ATOM 127 CA ASP A 8 -0.920 5.666 3.785 1.00 0.00 C ATOM 128 C ASP A 8 -0.072 4.985 4.893 1.00 0.00 C ATOM 129 O ASP A 8 -0.240 5.284 6.080 1.00 0.00 O ATOM 130 CB ASP A 8 -0.800 7.207 3.860 1.00 0.00 C ATOM 131 CG ASP A 8 -1.541 8.065 2.813 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.686 8.484 2.973 1.00 0.00 O ATOM 133 OD2 ASP A 8 -0.781 8.301 1.696 1.00 0.00 O ATOM 0 H ASP A 8 -2.861 6.204 4.323 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.559 5.285 2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.148 7.517 4.846 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.259 7.458 3.802 1.00 0.00 H new ATOM 139 N TYR A 9 0.838 4.079 4.494 1.00 0.00 N ATOM 140 CA TYR A 9 1.544 3.143 5.390 1.00 0.00 C ATOM 141 C TYR A 9 0.545 2.029 5.878 1.00 0.00 C ATOM 142 O TYR A 9 0.510 1.674 7.064 1.00 0.00 O ATOM 143 CB TYR A 9 2.384 3.680 6.591 1.00 0.00 C ATOM 144 CG TYR A 9 3.193 4.981 6.495 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.510 4.967 6.029 1.00 0.00 C ATOM 146 CD2 TYR A 9 2.650 6.178 6.978 1.00 0.00 C ATOM 147 CE1 TYR A 9 5.262 6.140 6.021 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.396 7.350 6.959 1.00 0.00 C ATOM 149 CZ TYR A 9 4.710 7.329 6.497 1.00 0.00 C ATOM 150 OH TYR A 9 5.438 8.490 6.453 1.00 0.00 O ATOM 0 H TYR A 9 1.110 3.974 3.517 1.00 0.00 H new ATOM 0 HA TYR A 9 2.336 2.771 4.740 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.697 3.797 7.429 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.086 2.892 6.862 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.946 4.045 5.674 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.643 6.190 7.368 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.275 6.128 5.645 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.958 8.276 7.302 1.00 0.00 H new ATOM 0 HH TYR A 9 4.905 9.225 6.823 1.00 0.00 H new ATOM 160 N GLY A 10 -0.274 1.462 4.966 1.00 0.00 N ATOM 161 CA GLY A 10 -1.141 0.312 5.278 1.00 0.00 C ATOM 162 C GLY A 10 -0.320 -0.982 5.365 1.00 0.00 C ATOM 163 O GLY A 10 0.817 -0.919 5.828 1.00 0.00 O ATOM 0 H GLY A 10 -0.351 1.787 4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.656 0.485 6.223 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.908 0.210 4.510 1.00 0.00 H new ATOM 167 N ARG A 11 -0.916 -2.137 5.049 1.00 0.00 N ATOM 168 CA ARG A 11 -0.293 -3.470 5.267 1.00 0.00 C ATOM 169 C ARG A 11 -0.820 -4.356 4.109 1.00 0.00 C ATOM 170 O ARG A 11 -1.703 -5.205 4.279 1.00 0.00 O ATOM 171 CB ARG A 11 -0.614 -4.072 6.672 1.00 0.00 C ATOM 172 CG ARG A 11 -0.065 -3.339 7.919 1.00 0.00 C ATOM 173 CD ARG A 11 1.473 -3.324 8.026 1.00 0.00 C ATOM 174 NE ARG A 11 1.923 -2.536 9.219 1.00 0.00 N ATOM 175 CZ ARG A 11 2.544 -1.426 9.318 1.00 0.00 C ATOM 176 NH1 ARG A 11 2.936 -0.711 8.267 1.00 0.00 N ATOM 177 NH2 ARG A 11 2.812 -0.963 10.525 1.00 0.00 N ATOM 0 H ARG A 11 -1.846 -2.186 4.633 1.00 0.00 H new ATOM 0 HA ARG A 11 0.795 -3.401 5.260 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.698 -4.132 6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.235 -5.094 6.692 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.426 -2.311 7.909 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.474 -3.811 8.812 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.846 -4.346 8.100 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.900 -2.894 7.120 1.00 0.00 H new ATOM 0 HE ARG A 11 1.690 -2.965 10.115 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.743 -1.044 7.323 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.430 0.171 8.406 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.524 -1.490 11.349 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.307 -0.078 10.633 1.00 0.00 H new ATOM 190 N CYS A 12 -0.266 -4.107 2.910 1.00 0.00 N ATOM 191 CA CYS A 12 -0.804 -4.693 1.646 1.00 0.00 C ATOM 192 C CYS A 12 -0.389 -6.190 1.500 1.00 0.00 C ATOM 193 O CYS A 12 0.262 -6.801 2.357 1.00 0.00 O ATOM 194 CB CYS A 12 -0.405 -3.841 0.421 1.00 0.00 C ATOM 195 SG CYS A 12 1.149 -4.405 -0.269 1.00 0.00 S ATOM 0 H CYS A 12 0.550 -3.509 2.778 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.893 -4.674 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.186 -3.898 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.320 -2.794 0.713 1.00 0.00 H new ATOM 200 N LYS A 13 -0.790 -6.762 0.365 1.00 0.00 N ATOM 201 CA LYS A 13 -0.266 -8.063 -0.101 1.00 0.00 C ATOM 202 C LYS A 13 -0.135 -7.931 -1.641 1.00 0.00 C ATOM 203 O LYS A 13 -1.102 -7.639 -2.355 1.00 0.00 O ATOM 204 CB LYS A 13 -1.174 -9.234 0.377 1.00 0.00 C ATOM 205 CG LYS A 13 -0.943 -10.643 -0.223 1.00 0.00 C ATOM 206 CD LYS A 13 0.458 -11.240 -0.027 1.00 0.00 C ATOM 207 CE LYS A 13 0.595 -12.648 -0.633 1.00 0.00 C ATOM 208 NZ LYS A 13 1.987 -13.126 -0.572 1.00 0.00 N ATOM 0 H LYS A 13 -1.482 -6.347 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 13 0.709 -8.307 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.069 -9.314 1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.208 -8.954 0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.671 -11.326 0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.150 -10.599 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.196 -10.580 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.684 -11.284 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.053 -13.341 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.259 -12.634 -1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.154 -13.806 -1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.636 -12.320 -0.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.155 -13.590 0.343 1.00 0.00 H new ATOM 221 N TRP A 14 1.086 -8.208 -2.132 1.00 0.00 N ATOM 222 CA TRP A 14 1.368 -8.361 -3.585 1.00 0.00 C ATOM 223 C TRP A 14 0.829 -9.761 -4.003 1.00 0.00 C ATOM 224 O TRP A 14 1.324 -10.804 -3.559 1.00 0.00 O ATOM 225 CB TRP A 14 2.883 -8.233 -3.878 1.00 0.00 C ATOM 226 CG TRP A 14 3.592 -6.875 -3.688 1.00 0.00 C ATOM 227 CD1 TRP A 14 3.060 -5.573 -3.445 1.00 0.00 C ATOM 228 CD2 TRP A 14 4.967 -6.695 -3.783 1.00 0.00 C ATOM 229 NE1 TRP A 14 4.080 -4.609 -3.408 1.00 0.00 N ATOM 230 CE2 TRP A 14 5.247 -5.318 -3.624 1.00 0.00 C ATOM 231 CE3 TRP A 14 6.026 -7.621 -3.994 1.00 0.00 C ATOM 232 CZ2 TRP A 14 6.582 -4.850 -3.689 1.00 0.00 C ATOM 233 CZ3 TRP A 14 7.335 -7.139 -4.036 1.00 0.00 C ATOM 234 CH2 TRP A 14 7.609 -5.774 -3.889 1.00 0.00 C ATOM 0 H TRP A 14 1.908 -8.333 -1.541 1.00 0.00 H new ATOM 0 HA TRP A 14 0.879 -7.573 -4.158 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.398 -8.959 -3.248 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.041 -8.540 -4.912 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.011 -5.358 -3.308 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.982 -3.605 -3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.821 -8.674 -4.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.801 -3.798 -3.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.151 -7.831 -4.184 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.632 -5.430 -3.931 1.00 0.00 H new ATOM 245 N GLY A 15 -0.233 -9.740 -4.819 1.00 0.00 N ATOM 246 CA GLY A 15 -1.076 -10.937 -5.070 1.00 0.00 C ATOM 247 C GLY A 15 -2.188 -11.121 -3.995 1.00 0.00 C ATOM 248 O GLY A 15 -2.378 -12.227 -3.484 1.00 0.00 O ATOM 0 H GLY A 15 -0.537 -8.907 -5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.537 -10.852 -6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.444 -11.825 -5.089 1.00 0.00 H new ATOM 252 N GLY A 16 -2.907 -10.029 -3.678 1.00 0.00 N ATOM 253 CA GLY A 16 -3.840 -9.959 -2.541 1.00 0.00 C ATOM 254 C GLY A 16 -4.760 -8.752 -2.719 1.00 0.00 C ATOM 255 O GLY A 16 -5.273 -8.443 -3.801 1.00 0.00 O ATOM 0 H GLY A 16 -2.855 -9.161 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.429 -10.874 -2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.287 -9.875 -1.606 1.00 0.00 H new ATOM 259 N THR A 17 -4.905 -8.057 -1.596 1.00 0.00 N ATOM 260 CA THR A 17 -5.568 -6.721 -1.542 1.00 0.00 C ATOM 261 C THR A 17 -4.806 -5.649 -2.404 1.00 0.00 C ATOM 262 O THR A 17 -3.572 -5.607 -2.317 1.00 0.00 O ATOM 263 CB THR A 17 -5.740 -6.105 -0.102 1.00 0.00 C ATOM 264 OG1 THR A 17 -5.278 -6.945 0.952 1.00 0.00 O ATOM 265 CG2 THR A 17 -7.161 -5.660 0.203 1.00 0.00 C ATOM 0 H THR A 17 -4.573 -8.387 -0.689 1.00 0.00 H new ATOM 0 HA THR A 17 -6.559 -6.936 -1.941 1.00 0.00 H new ATOM 0 HB THR A 17 -5.098 -5.225 -0.136 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.416 -6.496 1.812 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.204 -5.246 1.211 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.466 -4.899 -0.515 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.833 -6.515 0.133 1.00 0.00 H new ATOM 273 N PRO A 18 -5.475 -4.722 -3.151 1.00 0.00 N ATOM 274 CA PRO A 18 -4.815 -3.538 -3.766 1.00 0.00 C ATOM 275 C PRO A 18 -4.409 -2.496 -2.669 1.00 0.00 C ATOM 276 O PRO A 18 -3.728 -2.812 -1.689 1.00 0.00 O ATOM 277 CB PRO A 18 -5.891 -3.146 -4.820 1.00 0.00 C ATOM 278 CG PRO A 18 -7.194 -3.427 -4.076 1.00 0.00 C ATOM 279 CD PRO A 18 -6.912 -4.806 -3.495 1.00 0.00 C ATOM 0 HA PRO A 18 -3.847 -3.672 -4.248 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.809 -2.100 -5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.805 -3.741 -5.729 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.393 -2.687 -3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.056 -3.430 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.527 -5.011 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.111 -5.599 -4.216 1.00 0.00 H new ATOM 287 N CYS A 19 -4.825 -1.253 -2.885 1.00 0.00 N ATOM 288 CA CYS A 19 -4.783 -0.154 -1.853 1.00 0.00 C ATOM 289 C CYS A 19 -5.855 0.988 -1.902 1.00 0.00 C ATOM 290 O CYS A 19 -5.817 1.999 -1.196 1.00 0.00 O ATOM 291 CB CYS A 19 -3.408 0.498 -1.825 1.00 0.00 C ATOM 292 SG CYS A 19 -3.091 0.873 -0.085 1.00 0.00 S ATOM 0 H CYS A 19 -5.209 -0.949 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.031 -0.710 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.648 -0.171 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.390 1.403 -2.432 1.00 0.00 H new ATOM 297 N CYS A 20 -6.800 0.714 -2.777 1.00 0.00 N ATOM 298 CA CYS A 20 -8.102 1.407 -2.985 1.00 0.00 C ATOM 299 C CYS A 20 -8.013 2.727 -3.799 1.00 0.00 C ATOM 300 O CYS A 20 -8.547 2.822 -4.907 1.00 0.00 O ATOM 301 CB CYS A 20 -8.941 1.563 -1.697 1.00 0.00 C ATOM 302 SG CYS A 20 -10.605 0.922 -1.847 1.00 0.00 S ATOM 0 H CYS A 20 -6.690 -0.063 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.654 0.717 -3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.435 1.050 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.989 2.619 -1.430 1.00 0.00 H new ATOM 307 N ARG A 21 -7.369 3.735 -3.191 1.00 0.00 N ATOM 308 CA ARG A 21 -7.360 5.140 -3.661 1.00 0.00 C ATOM 309 C ARG A 21 -5.937 5.550 -4.142 1.00 0.00 C ATOM 310 O ARG A 21 -5.292 6.419 -3.548 1.00 0.00 O ATOM 311 CB ARG A 21 -7.955 6.027 -2.517 1.00 0.00 C ATOM 312 CG ARG A 21 -7.342 5.867 -1.097 1.00 0.00 C ATOM 313 CD ARG A 21 -7.904 6.850 -0.058 1.00 0.00 C ATOM 314 NE ARG A 21 -7.170 6.737 1.227 1.00 0.00 N ATOM 315 CZ ARG A 21 -7.687 7.005 2.442 1.00 0.00 C ATOM 316 NH1 ARG A 21 -8.953 7.359 2.651 1.00 0.00 N ATOM 317 NH2 ARG A 21 -6.887 6.923 3.488 1.00 0.00 N ATOM 0 H ARG A 21 -6.826 3.599 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.988 5.281 -4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.853 7.071 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.023 5.818 -2.449 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.517 4.849 -0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.262 6.001 -1.162 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.828 7.869 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.963 6.649 0.104 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.197 6.432 1.187 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.596 7.441 1.864 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.280 7.548 3.599 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.909 6.663 3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.247 7.120 4.422 1.00 0.00 H new ATOM 330 N GLY A 22 -5.467 4.914 -5.238 1.00 0.00 N ATOM 331 CA GLY A 22 -4.185 5.247 -5.904 1.00 0.00 C ATOM 332 C GLY A 22 -2.916 5.194 -5.029 1.00 0.00 C ATOM 333 O GLY A 22 -2.431 6.255 -4.622 1.00 0.00 O ATOM 0 H GLY A 22 -5.969 4.150 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.049 4.563 -6.742 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.269 6.250 -6.321 1.00 0.00 H new ATOM 337 N ARG A 23 -2.397 3.983 -4.738 1.00 0.00 N ATOM 338 CA ARG A 23 -1.180 3.828 -3.895 1.00 0.00 C ATOM 339 C ARG A 23 -0.255 2.697 -4.427 1.00 0.00 C ATOM 340 O ARG A 23 -0.708 1.647 -4.898 1.00 0.00 O ATOM 341 CB ARG A 23 -1.530 3.702 -2.384 1.00 0.00 C ATOM 342 CG ARG A 23 -0.492 4.345 -1.429 1.00 0.00 C ATOM 343 CD ARG A 23 -1.073 4.895 -0.113 1.00 0.00 C ATOM 344 NE ARG A 23 -1.856 6.142 -0.322 1.00 0.00 N ATOM 345 CZ ARG A 23 -3.179 6.278 -0.111 1.00 0.00 C ATOM 346 NH1 ARG A 23 -3.966 5.302 0.336 1.00 0.00 N ATOM 347 NH2 ARG A 23 -3.727 7.451 -0.366 1.00 0.00 N ATOM 0 H ARG A 23 -2.793 3.103 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.597 4.745 -3.976 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.501 4.164 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.630 2.646 -2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.269 3.602 -1.190 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.009 5.157 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.712 4.139 0.344 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.261 5.091 0.587 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.349 6.963 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.573 4.383 0.541 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.962 5.473 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.151 8.219 -0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.727 7.590 -0.218 1.00 0.00 H new ATOM 360 N GLY A 24 1.060 2.963 -4.351 1.00 0.00 N ATOM 361 CA GLY A 24 2.117 1.990 -4.641 1.00 0.00 C ATOM 362 C GLY A 24 2.617 1.406 -3.328 1.00 0.00 C ATOM 363 O GLY A 24 3.373 1.981 -2.539 1.00 0.00 O ATOM 0 H GLY A 24 1.421 3.878 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.735 1.198 -5.285 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.936 2.470 -5.177 1.00 0.00 H new ATOM 367 N CYS A 25 2.135 0.191 -3.218 1.00 0.00 N ATOM 368 CA CYS A 25 2.560 -0.778 -2.189 1.00 0.00 C ATOM 369 C CYS A 25 4.052 -1.198 -2.346 1.00 0.00 C ATOM 370 O CYS A 25 4.472 -1.623 -3.428 1.00 0.00 O ATOM 371 CB CYS A 25 1.727 -2.078 -2.150 1.00 0.00 C ATOM 372 SG CYS A 25 2.277 -2.862 -0.650 1.00 0.00 S ATOM 0 H CYS A 25 1.420 -0.177 -3.846 1.00 0.00 H new ATOM 0 HA CYS A 25 2.403 -0.231 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.657 -1.871 -2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.913 -2.703 -3.024 1.00 0.00 H new ATOM 377 N ILE A 26 4.815 -1.091 -1.245 1.00 0.00 N ATOM 378 CA ILE A 26 6.154 -1.732 -1.123 1.00 0.00 C ATOM 379 C ILE A 26 6.012 -2.773 0.021 1.00 0.00 C ATOM 380 O ILE A 26 5.414 -2.520 1.071 1.00 0.00 O ATOM 381 CB ILE A 26 7.354 -0.785 -0.824 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.522 0.419 -1.799 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.675 -1.576 -0.620 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.532 0.134 -3.311 1.00 0.00 C ATOM 0 H ILE A 26 4.533 -0.565 -0.417 1.00 0.00 H new ATOM 0 HA ILE A 26 6.407 -2.155 -2.095 1.00 0.00 H new ATOM 0 HB ILE A 26 7.095 -0.310 0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.716 1.125 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.456 0.922 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.488 -0.880 -0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.563 -2.262 0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.903 -2.143 -1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.656 1.069 -3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.357 -0.538 -3.549 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.590 -0.332 -3.600 1.00 0.00 H new ATOM 396 N CYS A 27 6.649 -3.926 -0.215 1.00 0.00 N ATOM 397 CA CYS A 27 6.636 -5.073 0.720 1.00 0.00 C ATOM 398 C CYS A 27 7.983 -5.324 1.466 1.00 0.00 C ATOM 399 O CYS A 27 8.929 -4.531 1.419 1.00 0.00 O ATOM 400 CB CYS A 27 6.018 -6.290 -0.012 1.00 0.00 C ATOM 401 SG CYS A 27 4.301 -5.940 -0.404 1.00 0.00 S ATOM 0 H CYS A 27 7.192 -4.097 -1.061 1.00 0.00 H new ATOM 0 HA CYS A 27 5.994 -4.840 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.575 -6.501 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.086 -7.179 0.615 1.00 0.00 H new ATOM 406 N SER A 28 8.009 -6.429 2.230 1.00 0.00 N ATOM 407 CA SER A 28 9.212 -6.946 2.966 1.00 0.00 C ATOM 408 C SER A 28 10.485 -7.455 2.222 1.00 0.00 C ATOM 409 O SER A 28 11.576 -7.637 2.766 1.00 0.00 O ATOM 410 CB SER A 28 8.658 -8.159 3.752 1.00 0.00 C ATOM 411 OG SER A 28 8.616 -7.900 5.148 1.00 0.00 O ATOM 0 H SER A 28 7.184 -7.012 2.367 1.00 0.00 H new ATOM 0 HA SER A 28 9.603 -6.073 3.489 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.656 -8.398 3.395 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.281 -9.033 3.562 1.00 0.00 H new ATOM 0 HG SER A 28 7.825 -7.361 5.357 1.00 0.00 H new ATOM 417 N ILE A 29 10.177 -7.733 0.980 1.00 0.00 N ATOM 418 CA ILE A 29 10.956 -8.479 -0.042 1.00 0.00 C ATOM 419 C ILE A 29 10.595 -9.986 0.167 1.00 0.00 C ATOM 420 O ILE A 29 11.328 -10.786 0.753 1.00 0.00 O ATOM 421 CB ILE A 29 12.423 -7.979 -0.260 1.00 0.00 C ATOM 422 CG1 ILE A 29 12.402 -6.458 -0.647 1.00 0.00 C ATOM 423 CG2 ILE A 29 13.149 -8.793 -1.356 1.00 0.00 C ATOM 424 CD1 ILE A 29 12.695 -5.476 0.494 1.00 0.00 C ATOM 0 H ILE A 29 9.286 -7.420 0.595 1.00 0.00 H new ATOM 0 HA ILE A 29 10.680 -8.264 -1.074 1.00 0.00 H new ATOM 0 HB ILE A 29 12.972 -8.119 0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.132 -6.294 -1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.422 -6.221 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.164 -8.415 -1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.185 -9.843 -1.066 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.610 -8.695 -2.299 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.655 -4.455 0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.951 -5.600 1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.688 -5.674 0.898 1.00 0.00 H new ATOM 436 N MET A 30 9.368 -10.266 -0.309 1.00 0.00 N ATOM 437 CA MET A 30 8.558 -11.487 -0.084 1.00 0.00 C ATOM 438 C MET A 30 7.180 -11.250 -0.785 1.00 0.00 C ATOM 439 O MET A 30 6.733 -12.120 -1.538 1.00 0.00 O ATOM 440 CB MET A 30 8.332 -11.885 1.412 1.00 0.00 C ATOM 441 CG MET A 30 7.681 -13.262 1.629 1.00 0.00 C ATOM 442 SD MET A 30 7.701 -13.655 3.391 1.00 0.00 S ATOM 443 CE MET A 30 6.902 -15.272 3.386 1.00 0.00 C ATOM 0 H MET A 30 8.877 -9.599 -0.905 1.00 0.00 H new ATOM 0 HA MET A 30 9.116 -12.326 -0.499 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.294 -11.870 1.925 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.707 -11.126 1.883 1.00 0.00 H new ATOM 0 HG2 MET A 30 6.657 -13.256 1.257 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.220 -14.025 1.068 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.839 -15.650 4.406 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.898 -15.181 2.971 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.485 -15.964 2.778 1.00 0.00 H new ATOM 453 N GLY A 31 6.509 -10.108 -0.502 1.00 0.00 N ATOM 454 CA GLY A 31 5.100 -9.881 -0.892 1.00 0.00 C ATOM 455 C GLY A 31 4.125 -9.824 0.306 1.00 0.00 C ATOM 456 O GLY A 31 3.124 -9.111 0.218 1.00 0.00 O ATOM 0 H GLY A 31 6.927 -9.324 -0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.032 -8.946 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.786 -10.677 -1.567 1.00 0.00 H new ATOM 460 N THR A 32 4.376 -10.581 1.402 1.00 0.00 N ATOM 461 CA THR A 32 3.698 -10.449 2.685 1.00 0.00 C ATOM 462 C THR A 32 4.378 -9.224 3.391 1.00 0.00 C ATOM 463 O THR A 32 5.155 -8.433 2.837 1.00 0.00 O ATOM 464 CB THR A 32 3.875 -11.815 3.460 1.00 0.00 C ATOM 465 OG1 THR A 32 5.217 -11.968 3.920 1.00 0.00 O ATOM 466 CG2 THR A 32 3.514 -13.117 2.722 1.00 0.00 C ATOM 0 H THR A 32 5.080 -11.319 1.402 1.00 0.00 H new ATOM 0 HA THR A 32 2.626 -10.264 2.622 1.00 0.00 H new ATOM 0 HB THR A 32 3.142 -11.706 4.259 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.661 -12.674 3.405 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.687 -13.968 3.380 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.464 -13.091 2.431 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.135 -13.215 1.832 1.00 0.00 H new ATOM 474 N ASN A 33 3.998 -9.107 4.653 1.00 0.00 N ATOM 475 CA ASN A 33 4.580 -8.208 5.690 1.00 0.00 C ATOM 476 C ASN A 33 5.043 -6.802 5.187 1.00 0.00 C ATOM 477 O ASN A 33 6.179 -6.328 5.294 1.00 0.00 O ATOM 478 CB ASN A 33 5.684 -8.989 6.399 1.00 0.00 C ATOM 479 CG ASN A 33 5.265 -10.128 7.354 1.00 0.00 C ATOM 480 OD1 ASN A 33 5.181 -9.864 8.649 1.00 0.00 O flip ATOM 481 ND2 ASN A 33 5.019 -11.256 6.928 1.00 0.00 N flip ATOM 0 H ASN A 33 3.228 -9.663 5.024 1.00 0.00 H new ATOM 0 HA ASN A 33 3.787 -7.937 6.387 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.335 -9.415 5.636 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.283 -8.279 6.969 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.086 -11.450 5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.748 -11.997 7.574 1.00 0.00 H new ATOM 488 N CYS A 34 4.024 -6.225 4.595 1.00 0.00 N ATOM 489 CA CYS A 34 4.173 -5.087 3.669 1.00 0.00 C ATOM 490 C CYS A 34 3.811 -3.719 4.292 1.00 0.00 C ATOM 491 O CYS A 34 3.737 -3.522 5.508 1.00 0.00 O ATOM 492 CB CYS A 34 3.325 -5.488 2.428 1.00 0.00 C ATOM 493 SG CYS A 34 3.657 -4.609 0.930 1.00 0.00 S ATOM 0 H CYS A 34 3.057 -6.520 4.731 1.00 0.00 H new ATOM 0 HA CYS A 34 5.214 -4.916 3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.476 -6.551 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.272 -5.354 2.676 1.00 0.00 H new ATOM 498 N GLU A 35 3.623 -2.778 3.368 1.00 0.00 N ATOM 499 CA GLU A 35 3.101 -1.417 3.658 1.00 0.00 C ATOM 500 C GLU A 35 2.484 -0.758 2.413 1.00 0.00 C ATOM 501 O GLU A 35 2.954 -1.018 1.302 1.00 0.00 O ATOM 502 CB GLU A 35 4.127 -0.476 4.362 1.00 0.00 C ATOM 503 CG GLU A 35 5.402 -0.124 3.556 1.00 0.00 C ATOM 504 CD GLU A 35 6.278 0.925 4.242 1.00 0.00 C ATOM 505 OE1 GLU A 35 7.224 0.643 4.976 1.00 0.00 O ATOM 506 OE2 GLU A 35 5.889 2.204 3.937 1.00 0.00 O ATOM 0 H GLU A 35 3.828 -2.928 2.380 1.00 0.00 H new ATOM 0 HA GLU A 35 2.303 -1.569 4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.618 0.453 4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.432 -0.943 5.298 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.987 -1.030 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.112 0.242 2.571 1.00 0.00 H new ATOM 514 N CYS A 36 1.481 0.145 2.582 1.00 0.00 N ATOM 515 CA CYS A 36 1.040 0.961 1.404 1.00 0.00 C ATOM 516 C CYS A 36 1.879 2.256 1.403 1.00 0.00 C ATOM 517 O CYS A 36 1.396 3.289 1.870 1.00 0.00 O ATOM 518 CB CYS A 36 -0.468 1.265 1.342 1.00 0.00 C ATOM 519 SG CYS A 36 -1.479 -0.052 0.670 1.00 0.00 S ATOM 0 H CYS A 36 0.987 0.325 3.456 1.00 0.00 H new ATOM 0 HA CYS A 36 1.211 0.367 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.819 1.494 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.618 2.161 0.740 1.00 0.00 H new ATOM 524 N LYS A 37 3.128 2.216 0.880 1.00 0.00 N ATOM 525 CA LYS A 37 4.100 3.335 1.043 1.00 0.00 C ATOM 526 C LYS A 37 3.491 4.678 0.512 1.00 0.00 C ATOM 527 O LYS A 37 3.071 4.689 -0.652 1.00 0.00 O ATOM 528 CB LYS A 37 5.474 2.973 0.436 1.00 0.00 C ATOM 529 CG LYS A 37 6.607 3.956 0.821 1.00 0.00 C ATOM 530 CD LYS A 37 8.031 3.513 0.432 1.00 0.00 C ATOM 531 CE LYS A 37 8.610 2.402 1.332 1.00 0.00 C ATOM 532 NZ LYS A 37 9.979 2.036 0.931 1.00 0.00 N ATOM 0 H LYS A 37 3.489 1.427 0.344 1.00 0.00 H new ATOM 0 HA LYS A 37 4.291 3.496 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.751 1.970 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.385 2.944 -0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.404 4.919 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.576 4.114 1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.022 3.163 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.693 4.378 0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.612 2.737 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.969 1.522 1.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.336 1.287 1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.973 1.692 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.596 2.870 1.002 1.00 0.00 H new ATOM 545 N PRO A 38 3.360 5.769 1.327 1.00 0.00 N ATOM 546 CA PRO A 38 2.507 6.929 1.001 1.00 0.00 C ATOM 547 C PRO A 38 2.646 7.583 -0.402 1.00 0.00 C ATOM 548 O PRO A 38 3.757 7.940 -0.811 1.00 0.00 O ATOM 549 CB PRO A 38 2.856 7.955 2.087 1.00 0.00 C ATOM 550 CG PRO A 38 3.277 7.126 3.286 1.00 0.00 C ATOM 551 CD PRO A 38 3.882 5.850 2.705 1.00 0.00 C ATOM 0 HA PRO A 38 1.475 6.579 0.971 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.659 8.616 1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.000 8.586 2.324 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.003 7.661 3.898 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.424 6.900 3.926 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.971 5.892 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.593 4.976 3.288 1.00 0.00 H new ATOM 559 N ARG A 39 1.516 7.744 -1.107 1.00 0.00 N ATOM 560 CA ARG A 39 1.459 8.528 -2.376 1.00 0.00 C ATOM 561 C ARG A 39 0.494 9.722 -2.196 1.00 0.00 C ATOM 562 O ARG A 39 -0.466 9.670 -1.416 1.00 0.00 O ATOM 563 CB ARG A 39 1.095 7.673 -3.619 1.00 0.00 C ATOM 564 CG ARG A 39 1.953 6.414 -3.899 1.00 0.00 C ATOM 565 CD ARG A 39 3.422 6.693 -4.271 1.00 0.00 C ATOM 566 NE ARG A 39 4.184 5.428 -4.444 1.00 0.00 N ATOM 567 CZ ARG A 39 5.141 4.969 -3.611 1.00 0.00 C ATOM 568 NH1 ARG A 39 5.540 5.601 -2.510 1.00 0.00 N ATOM 569 NH2 ARG A 39 5.722 3.821 -3.907 1.00 0.00 N ATOM 0 H ARG A 39 0.620 7.345 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 39 2.463 8.900 -2.579 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.057 7.356 -3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.147 8.317 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.933 5.776 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.490 5.851 -4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.462 7.273 -5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.888 7.298 -3.493 1.00 0.00 H new ATOM 0 HE ARG A 39 3.965 4.859 -5.262 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.115 6.491 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.270 5.195 -1.925 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.444 3.309 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.449 3.446 -3.298 1.00 0.00 H new ATOM 582 N LEU A 40 0.793 10.813 -2.931 1.00 0.00 N ATOM 583 CA LEU A 40 0.149 12.130 -2.700 1.00 0.00 C ATOM 584 C LEU A 40 -1.273 12.206 -3.324 1.00 0.00 C ATOM 585 O LEU A 40 -1.506 12.545 -4.487 1.00 0.00 O ATOM 586 CB LEU A 40 1.039 13.321 -3.122 1.00 0.00 C ATOM 587 CG LEU A 40 0.514 14.685 -2.566 1.00 0.00 C ATOM 588 CD1 LEU A 40 1.511 15.353 -1.598 1.00 0.00 C ATOM 589 CD2 LEU A 40 0.116 15.666 -3.686 1.00 0.00 C ATOM 0 H LEU A 40 1.475 10.812 -3.689 1.00 0.00 H new ATOM 0 HA LEU A 40 0.025 12.218 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.056 13.155 -2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.085 13.369 -4.210 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.386 14.440 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.096 16.296 -1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.692 14.693 -0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.451 15.543 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.241 16.596 -3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.983 15.872 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.675 15.225 -4.292 1.00 0.00 H new ATOM 601 N ILE A 41 -2.179 11.894 -2.411 1.00 0.00 N ATOM 602 CA ILE A 41 -3.659 12.022 -2.548 1.00 0.00 C ATOM 603 C ILE A 41 -4.111 12.530 -1.150 1.00 0.00 C ATOM 604 O ILE A 41 -4.287 13.719 -0.867 1.00 0.00 O ATOM 605 CB ILE A 41 -4.395 10.783 -3.212 1.00 0.00 C ATOM 606 CG1 ILE A 41 -3.914 10.479 -4.666 1.00 0.00 C ATOM 607 CG2 ILE A 41 -5.936 10.972 -3.204 1.00 0.00 C ATOM 608 CD1 ILE A 41 -4.422 9.180 -5.309 1.00 0.00 C ATOM 0 H ILE A 41 -1.909 11.524 -1.500 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.974 12.738 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 41 -4.127 9.924 -2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.212 11.312 -5.303 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.824 10.453 -4.664 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.411 10.106 -3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.285 11.072 -2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -6.195 11.870 -3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.015 9.089 -6.316 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.102 8.328 -4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.511 9.200 -5.358 1.00 0.00 H new ATOM 620 N MET A 42 -4.212 11.519 -0.318 1.00 0.00 N ATOM 621 CA MET A 42 -4.360 11.632 1.161 1.00 0.00 C ATOM 622 C MET A 42 -3.016 11.762 1.971 1.00 0.00 C ATOM 623 O MET A 42 -3.039 11.647 3.200 1.00 0.00 O ATOM 624 CB MET A 42 -5.262 10.475 1.678 1.00 0.00 C ATOM 625 CG MET A 42 -6.720 10.489 1.181 1.00 0.00 C ATOM 626 SD MET A 42 -7.519 12.061 1.569 1.00 0.00 S ATOM 627 CE MET A 42 -9.167 11.765 0.902 1.00 0.00 C ATOM 0 H MET A 42 -4.196 10.551 -0.638 1.00 0.00 H new ATOM 0 HA MET A 42 -4.845 12.590 1.350 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.808 9.528 1.387 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.269 10.504 2.768 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.743 10.321 0.104 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.274 9.672 1.643 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.788 12.646 1.062 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.096 11.561 -0.166 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.615 10.909 1.406 1.00 0.00 H new ATOM 637 N GLU A 43 -1.845 11.996 1.334 1.00 0.00 N ATOM 638 CA GLU A 43 -0.609 12.412 1.944 1.00 0.00 C ATOM 639 C GLU A 43 -0.591 13.935 1.587 1.00 0.00 C ATOM 640 O GLU A 43 -0.920 14.446 0.507 1.00 0.00 O ATOM 641 CB GLU A 43 0.499 11.563 1.300 1.00 0.00 C ATOM 642 CG GLU A 43 1.891 12.153 1.437 1.00 0.00 C ATOM 643 CD GLU A 43 3.013 11.430 0.685 1.00 0.00 C ATOM 644 OE1 GLU A 43 2.970 11.163 -0.515 1.00 0.00 O ATOM 645 OE2 GLU A 43 4.076 11.139 1.501 1.00 0.00 O ATOM 0 H GLU A 43 -1.757 11.887 0.324 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.482 12.279 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.491 10.571 1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.274 11.433 0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.860 13.187 1.093 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.149 12.177 2.496 1.00 0.00 H new ATOM 653 N GLY A 44 -0.143 14.590 2.624 1.00 0.00 N ATOM 654 CA GLY A 44 0.121 16.049 2.650 1.00 0.00 C ATOM 655 C GLY A 44 -1.115 16.940 2.926 1.00 0.00 C ATOM 656 O GLY A 44 -1.099 17.758 3.849 1.00 0.00 O ATOM 0 H GLY A 44 0.062 14.132 3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.872 16.252 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.552 16.341 1.692 1.00 0.00 H new ATOM 660 N LEU A 45 -2.150 16.789 2.082 1.00 0.00 N ATOM 661 CA LEU A 45 -3.397 17.589 2.135 1.00 0.00 C ATOM 662 C LEU A 45 -4.604 16.617 1.974 1.00 0.00 C ATOM 663 O LEU A 45 -5.114 16.400 0.871 1.00 0.00 O ATOM 664 CB LEU A 45 -3.389 18.811 1.153 1.00 0.00 C ATOM 665 CG LEU A 45 -2.800 18.773 -0.297 1.00 0.00 C ATOM 666 CD1 LEU A 45 -1.257 18.785 -0.355 1.00 0.00 C ATOM 667 CD2 LEU A 45 -3.363 17.673 -1.216 1.00 0.00 C ATOM 0 H LEU A 45 -2.149 16.099 1.331 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.488 18.076 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.428 19.124 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.865 19.613 1.672 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.157 19.720 -0.702 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.932 18.757 -1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.882 19.693 0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.866 17.914 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.887 17.738 -2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.162 16.695 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.439 17.807 -1.326 1.00 0.00 H new ATOM 679 N GLY A 46 -5.058 16.030 3.097 1.00 0.00 N ATOM 680 CA GLY A 46 -6.198 15.087 3.091 1.00 0.00 C ATOM 681 C GLY A 46 -6.271 14.261 4.384 1.00 0.00 C ATOM 682 O GLY A 46 -7.025 14.612 5.294 1.00 0.00 O ATOM 0 H GLY A 46 -4.655 16.190 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.127 15.643 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.108 14.416 2.237 1.00 0.00 H new ATOM 686 N LEU A 47 -5.495 13.158 4.432 1.00 0.00 N ATOM 687 CA LEU A 47 -5.488 12.140 5.525 1.00 0.00 C ATOM 688 C LEU A 47 -6.883 11.568 5.908 1.00 0.00 C ATOM 689 O LEU A 47 -7.308 11.586 7.066 1.00 0.00 O ATOM 690 CB LEU A 47 -4.479 12.451 6.673 1.00 0.00 C ATOM 691 CG LEU A 47 -4.452 13.876 7.285 1.00 0.00 C ATOM 692 CD1 LEU A 47 -5.639 14.157 8.230 1.00 0.00 C ATOM 693 CD2 LEU A 47 -3.128 14.141 8.030 1.00 0.00 C ATOM 0 H LEU A 47 -4.831 12.936 3.690 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.044 11.245 5.088 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.676 11.749 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.478 12.234 6.299 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.539 14.558 6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -5.559 15.170 8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.574 14.054 7.680 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.623 13.445 9.055 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.141 15.148 8.447 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -3.012 13.416 8.835 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.294 14.047 7.335 1.00 0.00 H new ATOM 705 N ALA A 48 -7.563 11.054 4.861 1.00 0.00 N ATOM 706 CA ALA A 48 -8.943 10.502 4.921 1.00 0.00 C ATOM 707 C ALA A 48 -9.998 11.599 5.195 1.00 0.00 C ATOM 708 O ALA A 48 -10.258 12.035 6.318 1.00 0.00 O ATOM 709 CB ALA A 48 -9.091 9.280 5.853 1.00 0.00 C ATOM 710 OXT ALA A 48 -10.601 12.039 4.044 1.00 0.00 O ATOM 0 H ALA A 48 -7.161 11.008 3.924 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.145 10.113 3.923 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.126 8.937 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.439 8.478 5.508 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.813 9.561 6.869 1.00 0.00 H new TER 717 ALA A 48