USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 ALA N :NH3+ -111:sc= 0.0872 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.041 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.0238 (180deg=-0.193) USER MOD Single : A 15 MET CE :methyl 173:sc= 0 (180deg=-0.0198) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 75:sc= 0.222 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.58! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.005 -9.160 -10.052 1.00 0.00 N ATOM 2 CA ALA A 1 -1.413 -10.100 -9.057 1.00 0.00 C ATOM 3 C ALA A 1 -2.025 -9.897 -7.670 1.00 0.00 C ATOM 4 O ALA A 1 -2.836 -8.991 -7.466 1.00 0.00 O ATOM 5 CB ALA A 1 0.101 -9.930 -8.997 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.586 -9.693 -10.730 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.599 -8.463 -9.560 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.243 -8.668 -10.561 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.641 -11.116 -9.381 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.516 -10.624 -8.266 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.529 -10.137 -9.978 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.341 -8.908 -8.704 1.00 0.00 H new ATOM 13 N ALA A 2 -1.632 -10.748 -6.721 1.00 0.00 N ATOM 14 CA ALA A 2 -2.141 -10.664 -5.356 1.00 0.00 C ATOM 15 C ALA A 2 -1.612 -9.418 -4.647 1.00 0.00 C ATOM 16 O ALA A 2 -0.403 -9.260 -4.468 1.00 0.00 O ATOM 17 CB ALA A 2 -1.782 -11.921 -4.572 1.00 0.00 C ATOM 0 H ALA A 2 -0.963 -11.502 -6.875 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.227 -10.586 -5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.170 -11.840 -3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.221 -12.792 -5.060 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.698 -12.032 -4.538 1.00 0.00 H new ATOM 23 N CYS A 3 -2.528 -8.538 -4.250 1.00 0.00 N ATOM 24 CA CYS A 3 -2.164 -7.301 -3.565 1.00 0.00 C ATOM 25 C CYS A 3 -2.019 -7.531 -2.062 1.00 0.00 C ATOM 26 O CYS A 3 -2.981 -7.912 -1.390 1.00 0.00 O ATOM 27 CB CYS A 3 -3.214 -6.218 -3.830 1.00 0.00 C ATOM 28 SG CYS A 3 -2.595 -4.514 -3.647 1.00 0.00 S ATOM 0 H CYS A 3 -3.531 -8.660 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.203 -6.968 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.603 -6.345 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.050 -6.364 -3.146 1.00 0.00 H new ATOM 33 N TYR A 4 -0.816 -7.294 -1.540 1.00 0.00 N ATOM 34 CA TYR A 4 -0.547 -7.471 -0.113 1.00 0.00 C ATOM 35 C TYR A 4 -0.364 -6.127 0.583 1.00 0.00 C ATOM 36 O TYR A 4 0.283 -5.223 0.052 1.00 0.00 O ATOM 37 CB TYR A 4 0.703 -8.328 0.100 1.00 0.00 C ATOM 38 CG TYR A 4 0.400 -9.760 0.480 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.247 -10.614 -0.406 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.756 -10.256 1.727 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.529 -11.922 -0.057 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.479 -11.562 2.082 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.164 -12.392 1.186 1.00 0.00 C ATOM 44 OH TYR A 4 -0.445 -13.692 1.538 1.00 0.00 O ATOM 0 H TYR A 4 -0.012 -6.979 -2.083 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.409 -7.978 0.322 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.297 -8.322 -0.814 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.314 -7.876 0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.534 -10.250 -1.382 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.258 -9.610 2.432 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.033 -12.573 -0.756 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.764 -11.932 3.056 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.120 -13.862 2.447 1.00 0.00 H new ATOM 54 N SER A 5 -0.931 -6.007 1.782 1.00 0.00 N ATOM 55 CA SER A 5 -0.827 -4.777 2.563 1.00 0.00 C ATOM 56 C SER A 5 0.600 -4.558 3.063 1.00 0.00 C ATOM 57 O SER A 5 1.038 -3.416 3.220 1.00 0.00 O ATOM 58 CB SER A 5 -1.798 -4.808 3.748 1.00 0.00 C ATOM 59 OG SER A 5 -1.854 -6.099 4.328 1.00 0.00 O ATOM 0 H SER A 5 -1.468 -6.748 2.234 1.00 0.00 H new ATOM 0 HA SER A 5 -1.092 -3.946 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.484 -4.082 4.498 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.793 -4.512 3.415 1.00 0.00 H new ATOM 0 HG SER A 5 -2.479 -6.092 5.083 1.00 0.00 H new ATOM 65 N SER A 6 1.328 -5.652 3.306 1.00 0.00 N ATOM 66 CA SER A 6 2.709 -5.560 3.777 1.00 0.00 C ATOM 67 C SER A 6 3.622 -5.091 2.651 1.00 0.00 C ATOM 68 O SER A 6 4.507 -4.260 2.867 1.00 0.00 O ATOM 69 CB SER A 6 3.189 -6.910 4.321 1.00 0.00 C ATOM 70 OG SER A 6 4.000 -6.735 5.471 1.00 0.00 O ATOM 0 H SER A 6 0.985 -6.605 3.185 1.00 0.00 H new ATOM 0 HA SER A 6 2.746 -4.831 4.587 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.329 -7.533 4.569 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.752 -7.437 3.551 1.00 0.00 H new ATOM 0 HG SER A 6 4.293 -7.610 5.801 1.00 0.00 H new ATOM 76 N ASP A 7 3.384 -5.604 1.443 1.00 0.00 N ATOM 77 CA ASP A 7 4.167 -5.214 0.278 1.00 0.00 C ATOM 78 C ASP A 7 3.830 -3.780 -0.092 1.00 0.00 C ATOM 79 O ASP A 7 4.717 -2.957 -0.323 1.00 0.00 O ATOM 80 CB ASP A 7 3.873 -6.143 -0.899 1.00 0.00 C ATOM 81 CG ASP A 7 5.130 -6.535 -1.652 1.00 0.00 C ATOM 82 OD1 ASP A 7 5.525 -5.790 -2.574 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.718 -7.584 -1.318 1.00 0.00 O ATOM 0 H ASP A 7 2.655 -6.290 1.250 1.00 0.00 H new ATOM 0 HA ASP A 7 5.228 -5.290 0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.376 -7.042 -0.534 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.181 -5.651 -1.583 1.00 0.00 H new ATOM 88 N CYS A 8 2.530 -3.490 -0.114 1.00 0.00 N ATOM 89 CA CYS A 8 2.042 -2.152 -0.413 1.00 0.00 C ATOM 90 C CYS A 8 2.736 -1.137 0.475 1.00 0.00 C ATOM 91 O CYS A 8 3.297 -0.149 -0.001 1.00 0.00 O ATOM 92 CB CYS A 8 0.538 -2.076 -0.172 1.00 0.00 C ATOM 93 SG CYS A 8 -0.184 -0.442 -0.517 1.00 0.00 S ATOM 0 H CYS A 8 1.794 -4.171 0.074 1.00 0.00 H new ATOM 0 HA CYS A 8 2.255 -1.931 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.042 -2.820 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.333 -2.341 0.865 1.00 0.00 H new ATOM 98 N ARG A 9 2.696 -1.405 1.776 1.00 0.00 N ATOM 99 CA ARG A 9 3.318 -0.542 2.758 1.00 0.00 C ATOM 100 C ARG A 9 4.795 -0.327 2.439 1.00 0.00 C ATOM 101 O ARG A 9 5.268 0.805 2.437 1.00 0.00 O ATOM 102 CB ARG A 9 3.173 -1.129 4.155 1.00 0.00 C ATOM 103 CG ARG A 9 3.900 -0.314 5.197 1.00 0.00 C ATOM 104 CD ARG A 9 4.399 -1.178 6.345 1.00 0.00 C ATOM 105 NE ARG A 9 5.569 -1.976 5.969 1.00 0.00 N ATOM 106 CZ ARG A 9 5.983 -3.057 6.636 1.00 0.00 C ATOM 107 NH1 ARG A 9 5.329 -3.474 7.718 1.00 0.00 N ATOM 108 NH2 ARG A 9 7.056 -3.722 6.221 1.00 0.00 N ATOM 0 H ARG A 9 2.233 -2.223 2.172 1.00 0.00 H new ATOM 0 HA ARG A 9 2.810 0.422 2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.116 -1.187 4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.559 -2.148 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.744 0.198 4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.234 0.457 5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.653 -0.542 7.193 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.599 -1.842 6.673 1.00 0.00 H new ATOM 0 HE ARG A 9 6.100 -1.688 5.147 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.506 -2.967 8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.651 -4.300 8.222 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.563 -3.407 5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.373 -4.547 6.730 1.00 0.00 H new ATOM 122 N VAL A 10 5.520 -1.417 2.165 1.00 0.00 N ATOM 123 CA VAL A 10 6.943 -1.320 1.838 1.00 0.00 C ATOM 124 C VAL A 10 7.157 -0.343 0.683 1.00 0.00 C ATOM 125 O VAL A 10 8.062 0.491 0.727 1.00 0.00 O ATOM 126 CB VAL A 10 7.543 -2.695 1.467 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.010 -2.560 1.072 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.386 -3.684 2.617 1.00 0.00 C ATOM 0 H VAL A 10 5.148 -2.367 2.163 1.00 0.00 H new ATOM 0 HA VAL A 10 7.455 -0.955 2.728 1.00 0.00 H new ATOM 0 HB VAL A 10 6.993 -3.080 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.409 -3.541 0.815 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.095 -1.897 0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.575 -2.145 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.816 -4.644 2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.902 -3.302 3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.328 -3.813 2.844 1.00 0.00 H new ATOM 138 N LYS A 11 6.299 -0.435 -0.335 1.00 0.00 N ATOM 139 CA LYS A 11 6.379 0.460 -1.483 1.00 0.00 C ATOM 140 C LYS A 11 6.057 1.892 -1.070 1.00 0.00 C ATOM 141 O LYS A 11 6.598 2.846 -1.630 1.00 0.00 O ATOM 142 CB LYS A 11 5.417 0.013 -2.584 1.00 0.00 C ATOM 143 CG LYS A 11 5.893 -1.207 -3.357 1.00 0.00 C ATOM 144 CD LYS A 11 5.547 -1.095 -4.834 1.00 0.00 C ATOM 145 CE LYS A 11 5.395 -2.465 -5.479 1.00 0.00 C ATOM 146 NZ LYS A 11 4.160 -3.167 -5.025 1.00 0.00 N ATOM 0 H LYS A 11 5.544 -1.119 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 11 7.398 0.423 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.447 -0.207 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.269 0.838 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.971 -1.316 -3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.436 -2.105 -2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.620 -0.533 -4.950 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.327 -0.534 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.370 -2.354 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.266 -3.075 -5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.922 -3.922 -5.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.322 -3.581 -4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.374 -2.488 -4.974 1.00 0.00 H new ATOM 160 N CYS A 12 5.188 2.034 -0.074 1.00 0.00 N ATOM 161 CA CYS A 12 4.808 3.349 0.429 1.00 0.00 C ATOM 162 C CYS A 12 5.912 3.916 1.321 1.00 0.00 C ATOM 163 O CYS A 12 6.185 5.115 1.291 1.00 0.00 O ATOM 164 CB CYS A 12 3.486 3.273 1.196 1.00 0.00 C ATOM 165 SG CYS A 12 2.062 2.777 0.173 1.00 0.00 S ATOM 0 H CYS A 12 4.734 1.254 0.401 1.00 0.00 H new ATOM 0 HA CYS A 12 4.671 4.016 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.595 2.564 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.279 4.247 1.640 1.00 0.00 H new ATOM 170 N VAL A 13 6.562 3.044 2.098 1.00 0.00 N ATOM 171 CA VAL A 13 7.648 3.464 2.976 1.00 0.00 C ATOM 172 C VAL A 13 8.839 3.967 2.155 1.00 0.00 C ATOM 173 O VAL A 13 9.563 4.867 2.582 1.00 0.00 O ATOM 174 CB VAL A 13 8.102 2.305 3.891 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.298 2.718 4.742 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.950 1.834 4.769 1.00 0.00 C ATOM 0 H VAL A 13 6.353 2.046 2.134 1.00 0.00 H new ATOM 0 HA VAL A 13 7.274 4.276 3.600 1.00 0.00 H new ATOM 0 HB VAL A 13 8.412 1.474 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.598 1.884 5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.128 2.996 4.092 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.024 3.569 5.366 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.289 1.017 5.407 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.605 2.660 5.390 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.131 1.487 4.139 1.00 0.00 H new ATOM 186 N ALA A 14 9.022 3.382 0.971 1.00 0.00 N ATOM 187 CA ALA A 14 10.110 3.764 0.077 1.00 0.00 C ATOM 188 C ALA A 14 9.733 4.966 -0.795 1.00 0.00 C ATOM 189 O ALA A 14 10.607 5.722 -1.223 1.00 0.00 O ATOM 190 CB ALA A 14 10.500 2.594 -0.805 1.00 0.00 C ATOM 0 H ALA A 14 8.426 2.638 0.609 1.00 0.00 H new ATOM 0 HA ALA A 14 10.958 4.051 0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.313 2.893 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.827 1.762 -0.182 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.641 2.286 -1.401 1.00 0.00 H new ATOM 196 N MET A 15 8.434 5.139 -1.059 1.00 0.00 N ATOM 197 CA MET A 15 7.967 6.253 -1.885 1.00 0.00 C ATOM 198 C MET A 15 7.570 7.461 -1.029 1.00 0.00 C ATOM 199 O MET A 15 6.933 8.395 -1.521 1.00 0.00 O ATOM 200 CB MET A 15 6.782 5.811 -2.753 1.00 0.00 C ATOM 201 CG MET A 15 7.167 4.844 -3.860 1.00 0.00 C ATOM 202 SD MET A 15 6.446 5.283 -5.453 1.00 0.00 S ATOM 203 CE MET A 15 7.418 6.726 -5.878 1.00 0.00 C ATOM 0 H MET A 15 7.694 4.527 -0.715 1.00 0.00 H new ATOM 0 HA MET A 15 8.792 6.556 -2.530 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.031 5.342 -2.117 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.318 6.692 -3.197 1.00 0.00 H new ATOM 0 HG2 MET A 15 8.253 4.818 -3.952 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.847 3.839 -3.586 1.00 0.00 H new ATOM 0 HE1 MET A 15 7.177 7.041 -6.893 1.00 0.00 H new ATOM 0 HE2 MET A 15 7.191 7.535 -5.184 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.478 6.482 -5.816 1.00 0.00 H new ATOM 213 N GLY A 16 7.965 7.447 0.247 1.00 0.00 N ATOM 214 CA GLY A 16 7.659 8.558 1.136 1.00 0.00 C ATOM 215 C GLY A 16 6.216 8.572 1.610 1.00 0.00 C ATOM 216 O GLY A 16 5.443 9.456 1.235 1.00 0.00 O ATOM 0 H GLY A 16 8.490 6.687 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.318 8.512 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.874 9.495 0.622 1.00 0.00 H new ATOM 220 N PHE A 17 5.857 7.595 2.440 1.00 0.00 N ATOM 221 CA PHE A 17 4.501 7.494 2.980 1.00 0.00 C ATOM 222 C PHE A 17 4.534 6.954 4.409 1.00 0.00 C ATOM 223 O PHE A 17 5.563 6.452 4.865 1.00 0.00 O ATOM 224 CB PHE A 17 3.634 6.588 2.097 1.00 0.00 C ATOM 225 CG PHE A 17 3.345 7.156 0.738 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.250 7.974 0.540 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.167 6.867 -0.338 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.975 8.499 -0.709 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.898 7.387 -1.589 1.00 0.00 C ATOM 230 CZ PHE A 17 2.801 8.205 -1.775 1.00 0.00 C ATOM 0 H PHE A 17 6.489 6.859 2.755 1.00 0.00 H new ATOM 0 HA PHE A 17 4.064 8.492 2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.134 5.627 1.979 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.690 6.396 2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.601 8.206 1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.027 6.229 -0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.116 9.138 -0.850 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.545 7.154 -2.421 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.590 8.614 -2.752 1.00 0.00 H new ATOM 240 N SER A 18 3.409 7.062 5.115 1.00 0.00 N ATOM 241 CA SER A 18 3.330 6.580 6.497 1.00 0.00 C ATOM 242 C SER A 18 2.880 5.116 6.585 1.00 0.00 C ATOM 243 O SER A 18 2.814 4.556 7.679 1.00 0.00 O ATOM 244 CB SER A 18 2.389 7.468 7.320 1.00 0.00 C ATOM 245 OG SER A 18 2.834 7.572 8.661 1.00 0.00 O ATOM 0 H SER A 18 2.547 7.474 4.759 1.00 0.00 H new ATOM 0 HA SER A 18 4.338 6.635 6.909 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.336 8.461 6.873 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.381 7.054 7.298 1.00 0.00 H new ATOM 0 HG SER A 18 2.219 8.144 9.166 1.00 0.00 H new ATOM 251 N SER A 19 2.584 4.507 5.431 1.00 0.00 N ATOM 252 CA SER A 19 2.141 3.104 5.356 1.00 0.00 C ATOM 253 C SER A 19 1.391 2.845 4.050 1.00 0.00 C ATOM 254 O SER A 19 1.339 3.708 3.176 1.00 0.00 O ATOM 255 CB SER A 19 1.250 2.735 6.549 1.00 0.00 C ATOM 256 OG SER A 19 1.947 1.907 7.464 1.00 0.00 O ATOM 0 H SER A 19 2.644 4.969 4.523 1.00 0.00 H new ATOM 0 HA SER A 19 3.032 2.477 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.917 3.642 7.054 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.356 2.221 6.195 1.00 0.00 H new ATOM 0 HG SER A 19 2.586 2.448 7.974 1.00 0.00 H new ATOM 262 N GLY A 20 0.814 1.653 3.927 1.00 0.00 N ATOM 263 CA GLY A 20 0.068 1.303 2.726 1.00 0.00 C ATOM 264 C GLY A 20 -0.791 0.066 2.911 1.00 0.00 C ATOM 265 O GLY A 20 -0.536 -0.745 3.803 1.00 0.00 O ATOM 0 H GLY A 20 0.849 0.921 4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.567 2.142 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.766 1.137 1.905 1.00 0.00 H new ATOM 269 N LYS A 21 -1.811 -0.084 2.063 1.00 0.00 N ATOM 270 CA LYS A 21 -2.704 -1.229 2.132 1.00 0.00 C ATOM 271 C LYS A 21 -3.135 -1.667 0.749 1.00 0.00 C ATOM 272 O LYS A 21 -2.775 -1.067 -0.260 1.00 0.00 O ATOM 273 CB LYS A 21 -3.947 -0.911 2.960 1.00 0.00 C ATOM 274 CG LYS A 21 -4.769 0.250 2.420 1.00 0.00 C ATOM 275 CD LYS A 21 -5.802 0.730 3.428 1.00 0.00 C ATOM 276 CE LYS A 21 -6.493 2.000 2.953 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.457 2.529 3.960 1.00 0.00 N ATOM 0 H LYS A 21 -2.034 0.579 1.320 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.150 -2.036 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.577 -1.799 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.642 -0.683 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.105 1.075 2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.272 -0.057 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.545 -0.051 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.318 0.914 4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.743 2.760 2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.019 1.798 2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.903 3.394 3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.189 1.815 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.952 2.748 4.842 1.00 0.00 H new ATOM 291 N CYS A 22 -3.924 -2.715 0.725 1.00 0.00 N ATOM 292 CA CYS A 22 -4.435 -3.265 -0.519 1.00 0.00 C ATOM 293 C CYS A 22 -5.941 -3.476 -0.450 1.00 0.00 C ATOM 294 O CYS A 22 -6.448 -4.120 0.469 1.00 0.00 O ATOM 295 CB CYS A 22 -3.732 -4.580 -0.831 1.00 0.00 C ATOM 296 SG CYS A 22 -2.129 -4.378 -1.676 1.00 0.00 S ATOM 0 H CYS A 22 -4.232 -3.212 1.561 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.233 -2.551 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.575 -5.126 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.385 -5.191 -1.454 1.00 0.00 H new ATOM 301 N ILE A 23 -6.645 -2.933 -1.437 1.00 0.00 N ATOM 302 CA ILE A 23 -8.088 -3.056 -1.519 1.00 0.00 C ATOM 303 C ILE A 23 -8.445 -4.160 -2.531 1.00 0.00 C ATOM 304 O ILE A 23 -7.722 -5.154 -2.613 1.00 0.00 O ATOM 305 CB ILE A 23 -8.713 -1.685 -1.891 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.186 -1.638 -1.486 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.532 -1.366 -3.372 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.439 -0.834 -0.229 1.00 0.00 C ATOM 0 H ILE A 23 -6.229 -2.397 -2.199 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.502 -3.345 -0.553 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.183 -0.914 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.767 -1.211 -2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.546 -2.656 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.983 -0.399 -3.594 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.469 -1.334 -3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.015 -2.137 -3.972 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.505 -0.843 0.000 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.886 -1.273 0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.109 0.194 -0.382 1.00 0.00 H new ATOM 320 N ASN A 24 -9.534 -3.999 -3.295 1.00 0.00 N ATOM 321 CA ASN A 24 -9.934 -4.996 -4.284 1.00 0.00 C ATOM 322 C ASN A 24 -8.720 -5.565 -5.014 1.00 0.00 C ATOM 323 O ASN A 24 -8.585 -6.780 -5.169 1.00 0.00 O ATOM 324 CB ASN A 24 -10.903 -4.383 -5.300 1.00 0.00 C ATOM 325 CG ASN A 24 -12.276 -5.031 -5.254 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.437 -6.195 -5.623 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.274 -4.278 -4.805 1.00 0.00 N ATOM 0 H ASN A 24 -10.150 -3.187 -3.244 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.433 -5.807 -3.754 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.002 -3.315 -5.106 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.488 -4.488 -6.303 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.219 -4.660 -4.756 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.096 -3.318 -4.509 1.00 0.00 H new ATOM 334 N SER A 25 -7.835 -4.668 -5.440 1.00 0.00 N ATOM 335 CA SER A 25 -6.612 -5.042 -6.139 1.00 0.00 C ATOM 336 C SER A 25 -5.772 -3.800 -6.453 1.00 0.00 C ATOM 337 O SER A 25 -5.129 -3.719 -7.501 1.00 0.00 O ATOM 338 CB SER A 25 -6.938 -5.809 -7.427 1.00 0.00 C ATOM 339 OG SER A 25 -6.146 -6.982 -7.535 1.00 0.00 O ATOM 0 H SER A 25 -7.947 -3.663 -5.310 1.00 0.00 H new ATOM 0 HA SER A 25 -6.032 -5.696 -5.488 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.994 -6.077 -7.437 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.764 -5.167 -8.291 1.00 0.00 H new ATOM 0 HG SER A 25 -6.373 -7.455 -8.363 1.00 0.00 H new ATOM 345 N LYS A 26 -5.793 -2.830 -5.536 1.00 0.00 N ATOM 346 CA LYS A 26 -5.044 -1.588 -5.715 1.00 0.00 C ATOM 347 C LYS A 26 -4.410 -1.125 -4.406 1.00 0.00 C ATOM 348 O LYS A 26 -5.110 -0.802 -3.444 1.00 0.00 O ATOM 349 CB LYS A 26 -5.964 -0.493 -6.260 1.00 0.00 C ATOM 350 CG LYS A 26 -6.242 -0.610 -7.751 1.00 0.00 C ATOM 351 CD LYS A 26 -7.696 -0.304 -8.076 1.00 0.00 C ATOM 352 CE LYS A 26 -8.516 -1.578 -8.237 1.00 0.00 C ATOM 353 NZ LYS A 26 -9.355 -1.558 -9.471 1.00 0.00 N ATOM 0 H LYS A 26 -6.320 -2.882 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.244 -1.781 -6.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.910 -0.525 -5.720 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.515 0.479 -6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.595 0.076 -8.297 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.997 -1.617 -8.089 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.126 0.308 -7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.749 0.281 -8.994 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.846 -2.437 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.158 -1.707 -7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.895 -2.444 -9.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.013 -0.754 -9.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.742 -1.462 -10.306 1.00 0.00 H new ATOM 367 N CYS A 27 -3.077 -1.086 -4.386 1.00 0.00 N ATOM 368 CA CYS A 27 -2.321 -0.658 -3.231 1.00 0.00 C ATOM 369 C CYS A 27 -2.466 0.837 -3.019 1.00 0.00 C ATOM 370 O CYS A 27 -2.299 1.637 -3.942 1.00 0.00 O ATOM 371 CB CYS A 27 -0.855 -1.023 -3.429 1.00 0.00 C ATOM 372 SG CYS A 27 0.336 -0.059 -2.437 1.00 0.00 S ATOM 0 H CYS A 27 -2.497 -1.354 -5.181 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.706 -1.163 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.727 -2.079 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.607 -0.899 -4.483 1.00 0.00 H new ATOM 377 N LYS A 28 -2.765 1.191 -1.791 1.00 0.00 N ATOM 378 CA LYS A 28 -2.927 2.579 -1.392 1.00 0.00 C ATOM 379 C LYS A 28 -1.913 2.918 -0.310 1.00 0.00 C ATOM 380 O LYS A 28 -1.473 2.037 0.424 1.00 0.00 O ATOM 381 CB LYS A 28 -4.350 2.850 -0.886 1.00 0.00 C ATOM 382 CG LYS A 28 -5.058 1.635 -0.304 1.00 0.00 C ATOM 383 CD LYS A 28 -6.045 1.031 -1.292 1.00 0.00 C ATOM 384 CE LYS A 28 -7.402 1.721 -1.225 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.737 2.440 -2.490 1.00 0.00 N ATOM 0 H LYS A 28 -2.905 0.524 -1.032 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.757 3.211 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.309 3.629 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.946 3.241 -1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.320 0.884 -0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.584 1.922 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.645 1.113 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.166 -0.032 -1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.174 0.980 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.406 2.428 -0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.668 2.893 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.016 3.166 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.760 1.763 -3.279 1.00 0.00 H new ATOM 399 N CYS A 29 -1.539 4.186 -0.214 1.00 0.00 N ATOM 400 CA CYS A 29 -0.567 4.603 0.785 1.00 0.00 C ATOM 401 C CYS A 29 -1.221 5.404 1.904 1.00 0.00 C ATOM 402 O CYS A 29 -2.257 6.043 1.713 1.00 0.00 O ATOM 403 CB CYS A 29 0.556 5.413 0.137 1.00 0.00 C ATOM 404 SG CYS A 29 1.657 4.431 -0.934 1.00 0.00 S ATOM 0 H CYS A 29 -1.890 4.936 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.142 3.701 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.116 6.218 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.151 5.881 0.921 1.00 0.00 H new ATOM 409 N TYR A 30 -0.598 5.348 3.075 1.00 0.00 N ATOM 410 CA TYR A 30 -1.089 6.048 4.257 1.00 0.00 C ATOM 411 C TYR A 30 -0.409 7.407 4.400 1.00 0.00 C ATOM 412 O TYR A 30 0.281 7.663 5.388 1.00 0.00 O ATOM 413 CB TYR A 30 -0.832 5.214 5.515 1.00 0.00 C ATOM 414 CG TYR A 30 -1.616 3.920 5.591 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.301 3.417 4.490 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.666 3.202 6.776 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.013 2.241 4.573 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.374 2.021 6.866 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.047 1.544 5.764 1.00 0.00 C ATOM 420 OH TYR A 30 -3.757 0.370 5.852 1.00 0.00 O ATOM 0 H TYR A 30 0.259 4.818 3.232 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.162 6.200 4.138 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.232 4.982 5.569 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.071 5.819 6.390 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.274 3.957 3.555 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.142 3.574 7.644 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.543 1.866 3.710 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.400 1.474 7.797 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.677 0.006 6.758 1.00 0.00 H new ATOM 430 N LYS A 31 -0.604 8.267 3.404 1.00 0.00 N ATOM 431 CA LYS A 31 -0.011 9.605 3.410 1.00 0.00 C ATOM 432 C LYS A 31 -0.238 10.306 4.750 1.00 0.00 C ATOM 433 O LYS A 31 -1.413 10.549 5.103 1.00 0.00 O ATOM 434 CB LYS A 31 -0.594 10.456 2.275 1.00 0.00 C ATOM 435 CG LYS A 31 0.430 10.862 1.231 1.00 0.00 C ATOM 436 CD LYS A 31 -0.234 11.437 -0.013 1.00 0.00 C ATOM 437 CE LYS A 31 -0.235 12.961 0.004 1.00 0.00 C ATOM 438 NZ LYS A 31 -1.585 13.531 -0.279 1.00 0.00 N ATOM 439 OXT LYS A 31 0.763 10.597 5.440 1.00 0.00 O ATOM 0 H LYS A 31 -1.169 8.062 2.580 1.00 0.00 H new ATOM 0 HA LYS A 31 1.062 9.491 3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.395 9.898 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.043 11.354 2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.110 11.601 1.656 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.032 9.996 0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.289 11.083 -0.902 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.259 11.073 -0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.108 13.311 0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.475 13.331 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.535 14.570 -0.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.903 13.220 -1.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.259 13.201 0.441 1.00 0.00 H new TER 453 LYS A 31