USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 141 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+ -161:sc= 1.24 (180deg=0.157) USER MOD Single : A 4 THR OG1 : rot 65:sc= 1.22 USER MOD Single : A 5 HIS : no HD1:sc= -0.36 K(o=-0.36,f=-3.8!) USER MOD Single : A 9 THR OG1 : rot 61:sc= 1.27 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -24:sc= 0.227 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -168:sc=-0.00447 (180deg=-0.232) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.696 16.712 21.388 1.00 0.00 N ATOM 2 CA ALA A 1 28.709 17.361 20.065 1.00 0.00 C ATOM 3 C ALA A 1 27.699 18.501 19.954 1.00 0.00 C ATOM 4 O ALA A 1 27.747 19.247 18.980 1.00 0.00 O ATOM 5 CB ALA A 1 28.527 16.360 18.913 1.00 0.00 C ATOM 0 H1 ALA A 1 29.583 16.186 21.525 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.604 17.436 22.129 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.892 16.055 21.445 1.00 0.00 H new ATOM 0 HA ALA A 1 29.704 17.796 19.970 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.544 16.893 17.962 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.336 15.629 18.935 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.572 15.847 19.024 1.00 0.00 H new ATOM 13 N CYS A 2 26.778 18.656 20.915 1.00 0.00 N ATOM 14 CA CYS A 2 25.802 19.744 20.907 1.00 0.00 C ATOM 15 C CYS A 2 26.204 20.796 21.945 1.00 0.00 C ATOM 16 O CYS A 2 26.300 20.489 23.138 1.00 0.00 O ATOM 17 CB CYS A 2 24.375 19.228 21.170 1.00 0.00 C ATOM 18 SG CYS A 2 24.031 17.440 21.075 1.00 0.00 S ATOM 0 H CYS A 2 26.692 18.030 21.716 1.00 0.00 H new ATOM 0 HA CYS A 2 25.798 20.199 19.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.086 19.563 22.166 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.713 19.725 20.461 1.00 0.00 H new ATOM 23 N VAL A 3 26.480 22.019 21.491 1.00 0.00 N ATOM 24 CA VAL A 3 26.823 23.141 22.383 1.00 0.00 C ATOM 25 C VAL A 3 25.556 23.846 22.877 1.00 0.00 C ATOM 26 O VAL A 3 25.527 24.320 24.018 1.00 0.00 O ATOM 27 CB VAL A 3 27.794 24.131 21.697 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.222 25.271 22.632 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.076 23.411 21.244 1.00 0.00 C ATOM 0 H VAL A 3 26.474 22.265 20.501 1.00 0.00 H new ATOM 0 HA VAL A 3 27.340 22.735 23.252 1.00 0.00 H new ATOM 0 HB VAL A 3 27.250 24.541 20.846 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.903 25.938 22.104 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.342 25.829 22.952 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.725 24.856 23.505 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.745 24.126 20.764 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.573 22.974 22.110 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.820 22.622 20.536 1.00 0.00 H new ATOM 33 N THR A 4 24.497 23.820 22.066 1.00 0.00 N ATOM 34 CA THR A 4 23.256 24.567 22.279 1.00 0.00 C ATOM 35 C THR A 4 22.107 23.973 21.462 1.00 0.00 C ATOM 36 O THR A 4 22.282 22.997 20.736 1.00 0.00 O ATOM 37 CB THR A 4 23.428 26.049 21.833 1.00 0.00 C ATOM 38 OG1 THR A 4 24.753 26.409 21.515 1.00 0.00 O ATOM 39 CG2 THR A 4 22.953 27.004 22.926 1.00 0.00 C ATOM 0 H THR A 4 24.479 23.259 21.214 1.00 0.00 H new ATOM 0 HA THR A 4 23.028 24.508 23.343 1.00 0.00 H new ATOM 0 HB THR A 4 22.824 26.132 20.929 1.00 0.00 H new ATOM 0 HG1 THR A 4 25.049 25.905 20.729 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.083 28.033 22.592 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.899 26.821 23.136 1.00 0.00 H new ATOM 0 HG23 THR A 4 23.537 26.840 23.831 1.00 0.00 H new ATOM 44 N HIS A 5 20.926 24.595 21.540 1.00 0.00 N ATOM 45 CA HIS A 5 19.762 24.205 20.737 1.00 0.00 C ATOM 46 C HIS A 5 19.942 24.501 19.243 1.00 0.00 C ATOM 47 O HIS A 5 19.600 23.666 18.406 1.00 0.00 O ATOM 48 CB HIS A 5 18.487 24.855 21.314 1.00 0.00 C ATOM 49 CG HIS A 5 18.531 26.351 21.565 1.00 0.00 C ATOM 50 ND1 HIS A 5 18.970 27.326 20.668 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.062 26.981 22.682 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.727 28.514 21.239 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.199 28.337 22.461 1.00 0.00 N ATOM 0 H HIS A 5 20.750 25.384 22.162 1.00 0.00 H new ATOM 0 HA HIS A 5 19.658 23.122 20.802 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.663 24.650 20.631 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.251 24.360 22.256 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.661 26.510 23.567 1.00 0.00 H new ATOM 0 HE1 HIS A 5 18.926 29.473 20.783 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.943 29.078 23.114 1.00 0.00 H new ATOM 61 N GLU A 6 20.507 25.663 18.905 1.00 0.00 N ATOM 62 CA GLU A 6 20.814 26.065 17.528 1.00 0.00 C ATOM 63 C GLU A 6 21.686 25.026 16.832 1.00 0.00 C ATOM 64 O GLU A 6 21.501 24.774 15.640 1.00 0.00 O ATOM 65 CB GLU A 6 21.501 27.449 17.544 1.00 0.00 C ATOM 66 CG GLU A 6 22.112 27.923 16.206 1.00 0.00 C ATOM 67 CD GLU A 6 23.589 27.517 16.037 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.457 28.011 16.795 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.949 26.688 15.171 1.00 0.00 O ATOM 0 H GLU A 6 20.770 26.366 19.595 1.00 0.00 H new ATOM 0 HA GLU A 6 19.885 26.134 16.961 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.771 28.190 17.869 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.292 27.430 18.294 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.531 27.509 15.382 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.030 29.008 16.140 1.00 0.00 H new ATOM 76 N ASP A 7 22.583 24.373 17.579 1.00 0.00 N ATOM 77 CA ASP A 7 23.467 23.342 17.030 1.00 0.00 C ATOM 78 C ASP A 7 22.701 22.138 16.483 1.00 0.00 C ATOM 79 O ASP A 7 23.255 21.327 15.737 1.00 0.00 O ATOM 80 CB ASP A 7 24.525 22.920 18.052 1.00 0.00 C ATOM 81 CG ASP A 7 25.369 24.126 18.432 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.186 24.560 17.593 1.00 0.00 O ATOM 83 OD2 ASP A 7 25.153 24.667 19.535 1.00 0.00 O ATOM 0 H ASP A 7 22.715 24.544 18.576 1.00 0.00 H new ATOM 0 HA ASP A 7 23.981 23.789 16.179 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.045 22.504 18.938 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.158 22.136 17.635 1.00 0.00 H new ATOM 88 N CYS A 8 21.414 22.047 16.807 1.00 0.00 N ATOM 89 CA CYS A 8 20.534 20.998 16.355 1.00 0.00 C ATOM 90 C CYS A 8 19.387 21.590 15.529 1.00 0.00 C ATOM 91 O CYS A 8 18.272 21.073 15.575 1.00 0.00 O ATOM 92 CB CYS A 8 20.137 20.173 17.583 1.00 0.00 C ATOM 93 SG CYS A 8 21.542 19.687 18.624 1.00 0.00 S ATOM 0 H CYS A 8 20.950 22.727 17.410 1.00 0.00 H new ATOM 0 HA CYS A 8 21.012 20.306 15.662 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.433 20.749 18.184 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.614 19.276 17.253 1.00 0.00 H new ATOM 98 N THR A 9 19.642 22.675 14.782 1.00 0.00 N ATOM 99 CA THR A 9 18.627 23.327 13.930 1.00 0.00 C ATOM 100 C THR A 9 18.017 22.356 12.916 1.00 0.00 C ATOM 101 O THR A 9 16.844 22.460 12.572 1.00 0.00 O ATOM 102 CB THR A 9 19.177 24.601 13.257 1.00 0.00 C ATOM 103 OG1 THR A 9 19.368 25.590 14.244 1.00 0.00 O ATOM 104 CG2 THR A 9 18.241 25.235 12.226 1.00 0.00 C ATOM 0 H THR A 9 20.556 23.127 14.749 1.00 0.00 H new ATOM 0 HA THR A 9 17.815 23.641 14.586 1.00 0.00 H new ATOM 0 HB THR A 9 20.089 24.284 12.751 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.021 25.273 14.903 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.711 26.124 11.806 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.040 24.520 11.428 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.304 25.513 12.708 1.00 0.00 H new ATOM 109 N LEU A 10 18.800 21.387 12.437 1.00 0.00 N ATOM 110 CA LEU A 10 18.317 20.342 11.536 1.00 0.00 C ATOM 111 C LEU A 10 17.365 19.366 12.238 1.00 0.00 C ATOM 112 O LEU A 10 16.497 18.783 11.588 1.00 0.00 O ATOM 113 CB LEU A 10 19.570 19.668 10.933 1.00 0.00 C ATOM 114 CG LEU A 10 19.321 18.642 9.807 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.533 18.602 8.878 1.00 0.00 C ATOM 116 CD2 LEU A 10 19.125 17.210 10.315 1.00 0.00 C ATOM 0 H LEU A 10 19.791 21.306 12.665 1.00 0.00 H new ATOM 0 HA LEU A 10 17.708 20.761 10.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.225 20.448 10.546 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.110 19.169 11.737 1.00 0.00 H new ATOM 0 HG LEU A 10 18.409 18.969 9.307 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.358 17.878 8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.690 19.589 8.442 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.417 18.311 9.446 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.955 16.544 9.469 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.016 16.890 10.855 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.264 17.175 10.983 1.00 0.00 H new ATOM 122 N LEU A 11 17.558 19.148 13.539 1.00 0.00 N ATOM 123 CA LEU A 11 16.775 18.186 14.290 1.00 0.00 C ATOM 124 C LEU A 11 15.472 18.823 14.800 1.00 0.00 C ATOM 125 O LEU A 11 15.470 19.892 15.412 1.00 0.00 O ATOM 126 CB LEU A 11 17.653 17.553 15.383 1.00 0.00 C ATOM 127 CG LEU A 11 18.787 16.581 14.989 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.409 15.573 13.903 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.061 17.297 14.535 1.00 0.00 C ATOM 0 H LEU A 11 18.261 19.635 14.094 1.00 0.00 H new ATOM 0 HA LEU A 11 16.452 17.368 13.646 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.105 18.367 15.949 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.990 17.020 16.065 1.00 0.00 H new ATOM 0 HG LEU A 11 18.971 16.040 15.917 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.264 14.931 13.689 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.574 14.963 14.248 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.119 16.106 12.997 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.819 16.559 14.272 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.840 17.916 13.665 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.432 17.927 15.344 1.00 0.00 H new ATOM 135 N CYS A 12 14.384 18.065 14.676 1.00 0.00 N ATOM 136 CA CYS A 12 13.025 18.544 14.904 1.00 0.00 C ATOM 137 C CYS A 12 12.769 18.992 16.351 1.00 0.00 C ATOM 138 O CYS A 12 12.343 20.125 16.581 1.00 0.00 O ATOM 139 CB CYS A 12 12.030 17.461 14.449 1.00 0.00 C ATOM 140 SG CYS A 12 12.636 16.239 13.239 1.00 0.00 S ATOM 0 H CYS A 12 14.425 17.081 14.409 1.00 0.00 H new ATOM 0 HA CYS A 12 12.881 19.445 14.308 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.688 16.922 15.333 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.159 17.958 14.022 1.00 0.00 H new ATOM 145 N TYR A 13 13.057 18.107 17.304 1.00 0.00 N ATOM 146 CA TYR A 13 12.863 18.347 18.736 1.00 0.00 C ATOM 147 C TYR A 13 14.020 17.801 19.568 1.00 0.00 C ATOM 148 O TYR A 13 13.959 17.887 20.791 1.00 0.00 O ATOM 149 CB TYR A 13 11.513 17.735 19.171 1.00 0.00 C ATOM 150 CG TYR A 13 10.419 18.755 19.429 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.379 19.430 20.662 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.434 19.014 18.450 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.348 20.355 20.933 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.411 19.942 18.712 1.00 0.00 C ATOM 155 CZ TYR A 13 8.362 20.609 19.958 1.00 0.00 C ATOM 156 OH TYR A 13 7.358 21.491 20.206 1.00 0.00 O ATOM 0 H TYR A 13 13.440 17.184 17.100 1.00 0.00 H new ATOM 0 HA TYR A 13 12.843 19.422 18.913 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.175 17.044 18.399 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.668 17.149 20.077 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.140 19.240 21.404 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.467 18.499 17.501 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.315 20.866 21.884 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.662 20.146 17.961 1.00 0.00 H new ATOM 0 HH TYR A 13 6.769 21.544 19.425 1.00 0.00 H new ATOM 166 N ASP A 14 15.066 17.298 18.897 1.00 0.00 N ATOM 167 CA ASP A 14 16.243 16.752 19.560 1.00 0.00 C ATOM 168 C ASP A 14 15.832 15.652 20.557 1.00 0.00 C ATOM 169 O ASP A 14 14.734 15.091 20.498 1.00 0.00 O ATOM 170 CB ASP A 14 17.033 17.929 20.205 1.00 0.00 C ATOM 171 CG ASP A 14 17.126 19.114 19.235 1.00 0.00 C ATOM 172 OD1 ASP A 14 17.429 18.852 18.056 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.728 20.272 19.494 1.00 0.00 O ATOM 0 H ASP A 14 15.113 17.261 17.879 1.00 0.00 H new ATOM 0 HA ASP A 14 16.909 16.263 18.849 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.540 18.243 21.125 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.034 17.596 20.477 1.00 0.00 H new ATOM 178 N THR A 15 16.750 15.290 21.442 1.00 0.00 N ATOM 179 CA THR A 15 16.512 14.265 22.450 1.00 0.00 C ATOM 180 C THR A 15 16.481 14.929 23.820 1.00 0.00 C ATOM 181 O THR A 15 17.402 15.675 24.160 1.00 0.00 O ATOM 182 CB THR A 15 17.603 13.185 22.366 1.00 0.00 C ATOM 183 OG1 THR A 15 17.998 12.972 21.025 1.00 0.00 O ATOM 184 CG2 THR A 15 17.110 11.844 22.906 1.00 0.00 C ATOM 0 H THR A 15 17.683 15.700 21.482 1.00 0.00 H new ATOM 0 HA THR A 15 15.554 13.774 22.278 1.00 0.00 H new ATOM 0 HB THR A 15 18.439 13.547 22.965 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.275 13.247 20.423 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.908 11.106 22.830 1.00 0.00 H new ATOM 0 HG22 THR A 15 16.818 11.957 23.950 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.251 11.511 22.323 1.00 0.00 H new ATOM 189 N ILE A 16 15.448 14.630 24.613 1.00 0.00 N ATOM 190 CA ILE A 16 15.166 15.208 25.939 1.00 0.00 C ATOM 191 C ILE A 16 14.924 16.722 25.915 1.00 0.00 C ATOM 192 O ILE A 16 13.821 17.152 26.251 1.00 0.00 O ATOM 193 CB ILE A 16 16.204 14.766 27.004 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.240 13.231 27.186 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.970 15.452 28.364 1.00 0.00 C ATOM 196 CD1 ILE A 16 14.963 12.588 27.740 1.00 0.00 C ATOM 0 H ILE A 16 14.747 13.943 24.337 1.00 0.00 H new ATOM 0 HA ILE A 16 14.210 14.786 26.250 1.00 0.00 H new ATOM 0 HB ILE A 16 17.174 15.085 26.623 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.462 12.776 26.221 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.066 12.984 27.853 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.721 15.111 29.077 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.047 16.533 28.244 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.977 15.198 28.734 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.105 11.511 27.824 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.744 13.003 28.724 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.131 12.792 27.066 1.00 0.00 H new ATOM 200 N GLY A 17 15.921 17.531 25.564 1.00 0.00 N ATOM 201 CA GLY A 17 15.736 18.975 25.457 1.00 0.00 C ATOM 202 C GLY A 17 16.888 19.705 24.789 1.00 0.00 C ATOM 203 O GLY A 17 16.659 20.489 23.875 1.00 0.00 O ATOM 0 H GLY A 17 16.865 17.210 25.349 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.822 19.172 24.896 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.591 19.386 26.456 1.00 0.00 H new ATOM 207 N THR A 18 18.115 19.482 25.256 1.00 0.00 N ATOM 208 CA THR A 18 19.306 20.117 24.678 1.00 0.00 C ATOM 209 C THR A 18 20.108 19.131 23.840 1.00 0.00 C ATOM 210 O THR A 18 20.445 19.426 22.698 1.00 0.00 O ATOM 211 CB THR A 18 20.199 20.712 25.778 1.00 0.00 C ATOM 212 OG1 THR A 18 20.404 19.773 26.812 1.00 0.00 O ATOM 213 CG2 THR A 18 19.569 21.945 26.422 1.00 0.00 C ATOM 0 H THR A 18 18.315 18.861 26.040 1.00 0.00 H new ATOM 0 HA THR A 18 18.961 20.922 24.029 1.00 0.00 H new ATOM 0 HB THR A 18 21.137 20.983 25.293 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.976 20.167 27.503 1.00 0.00 H new ATOM 0 HG21 THR A 18 20.234 22.333 27.194 1.00 0.00 H new ATOM 0 HG22 THR A 18 19.409 22.711 25.663 1.00 0.00 H new ATOM 0 HG23 THR A 18 18.613 21.673 26.870 1.00 0.00 H new ATOM 218 N CYS A 19 20.459 17.981 24.412 1.00 0.00 N ATOM 219 CA CYS A 19 21.352 16.996 23.806 1.00 0.00 C ATOM 220 C CYS A 19 21.386 15.740 24.680 1.00 0.00 C ATOM 221 O CYS A 19 21.211 15.838 25.895 1.00 0.00 O ATOM 222 CB CYS A 19 22.764 17.619 23.840 1.00 0.00 C ATOM 223 SG CYS A 19 24.150 16.790 23.003 1.00 0.00 S ATOM 0 H CYS A 19 20.122 17.702 25.333 1.00 0.00 H new ATOM 0 HA CYS A 19 21.026 16.739 22.798 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.685 18.621 23.419 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.041 17.734 24.888 1.00 0.00 H new ATOM 228 N VAL A 20 21.654 14.572 24.095 1.00 0.00 N ATOM 229 CA VAL A 20 21.839 13.312 24.840 1.00 0.00 C ATOM 230 C VAL A 20 22.989 12.539 24.221 1.00 0.00 C ATOM 231 O VAL A 20 23.237 12.665 23.034 1.00 0.00 O ATOM 232 CB VAL A 20 20.552 12.454 24.818 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.715 11.060 25.444 1.00 0.00 C ATOM 234 CG2 VAL A 20 19.427 13.137 25.600 1.00 0.00 C ATOM 0 H VAL A 20 21.751 14.466 23.085 1.00 0.00 H new ATOM 0 HA VAL A 20 22.063 13.548 25.880 1.00 0.00 H new ATOM 0 HB VAL A 20 20.321 12.347 23.758 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.768 10.523 25.389 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.479 10.504 24.901 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.014 11.162 26.487 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.533 12.514 25.570 1.00 0.00 H new ATOM 0 HG22 VAL A 20 19.737 13.277 26.636 1.00 0.00 H new ATOM 0 HG23 VAL A 20 19.209 14.107 25.152 1.00 0.00 H new ATOM 238 N ASP A 21 23.737 11.781 25.022 1.00 0.00 N ATOM 239 CA ASP A 21 24.884 10.977 24.565 1.00 0.00 C ATOM 240 C ASP A 21 25.905 11.769 23.729 1.00 0.00 C ATOM 241 O ASP A 21 26.707 11.210 22.975 1.00 0.00 O ATOM 242 CB ASP A 21 24.401 9.654 23.929 1.00 0.00 C ATOM 243 CG ASP A 21 23.949 8.619 24.966 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.907 8.932 26.174 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.709 7.455 24.561 1.00 0.00 O ATOM 0 H ASP A 21 23.565 11.703 26.024 1.00 0.00 H new ATOM 0 HA ASP A 21 25.467 10.699 25.443 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.575 9.864 23.250 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.207 9.231 23.329 1.00 0.00 H new ATOM 250 N GLY A 22 25.935 13.090 23.929 1.00 0.00 N ATOM 251 CA GLY A 22 26.789 13.982 23.165 1.00 0.00 C ATOM 252 C GLY A 22 26.400 14.055 21.687 1.00 0.00 C ATOM 253 O GLY A 22 27.185 14.574 20.903 1.00 0.00 O ATOM 0 H GLY A 22 25.364 13.564 24.628 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.742 14.981 23.598 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.823 13.647 23.248 1.00 0.00 H new ATOM 257 N LYS A 23 25.196 13.631 21.303 1.00 0.00 N ATOM 258 CA LYS A 23 24.715 13.591 19.918 1.00 0.00 C ATOM 259 C LYS A 23 23.224 13.935 19.850 1.00 0.00 C ATOM 260 O LYS A 23 22.389 13.279 20.460 1.00 0.00 O ATOM 261 CB LYS A 23 24.949 12.173 19.342 1.00 0.00 C ATOM 262 CG LYS A 23 26.228 12.067 18.495 1.00 0.00 C ATOM 263 CD LYS A 23 26.493 10.622 18.032 1.00 0.00 C ATOM 264 CE LYS A 23 27.449 10.614 16.830 1.00 0.00 C ATOM 265 NZ LYS A 23 27.921 9.250 16.480 1.00 0.00 N ATOM 0 H LYS A 23 24.502 13.293 21.970 1.00 0.00 H new ATOM 0 HA LYS A 23 25.264 14.328 19.332 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.005 11.459 20.164 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.092 11.890 18.731 1.00 0.00 H new ATOM 0 HG2 LYS A 23 26.142 12.717 17.624 1.00 0.00 H new ATOM 0 HG3 LYS A 23 27.079 12.424 19.076 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.922 10.044 18.850 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.553 10.142 17.761 1.00 0.00 H new ATOM 0 HE2 LYS A 23 26.945 11.052 15.968 1.00 0.00 H new ATOM 0 HE3 LYS A 23 28.309 11.246 17.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 28.562 9.304 15.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.426 8.839 17.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.105 8.651 16.241 1.00 0.00 H new ATOM 279 N CYS A 24 22.872 14.949 19.067 1.00 0.00 N ATOM 280 CA CYS A 24 21.469 15.313 18.880 1.00 0.00 C ATOM 281 C CYS A 24 20.741 14.312 17.980 1.00 0.00 C ATOM 282 O CYS A 24 21.292 13.870 16.969 1.00 0.00 O ATOM 283 CB CYS A 24 21.365 16.729 18.305 1.00 0.00 C ATOM 284 SG CYS A 24 20.950 17.982 19.544 1.00 0.00 S ATOM 0 H CYS A 24 23.533 15.532 18.553 1.00 0.00 H new ATOM 0 HA CYS A 24 20.983 15.288 19.855 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.313 16.993 17.836 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.608 16.740 17.521 1.00 0.00 H new ATOM 289 N LYS A 25 19.462 14.058 18.274 1.00 0.00 N ATOM 290 CA LYS A 25 18.634 13.124 17.505 1.00 0.00 C ATOM 291 C LYS A 25 17.183 13.574 17.502 1.00 0.00 C ATOM 292 O LYS A 25 16.646 13.830 18.565 1.00 0.00 O ATOM 293 CB LYS A 25 18.791 11.719 18.122 1.00 0.00 C ATOM 294 CG LYS A 25 19.026 10.634 17.065 1.00 0.00 C ATOM 295 CD LYS A 25 19.253 9.279 17.759 1.00 0.00 C ATOM 296 CE LYS A 25 19.427 8.121 16.771 1.00 0.00 C ATOM 297 NZ LYS A 25 20.671 8.227 15.969 1.00 0.00 N ATOM 0 H LYS A 25 18.971 14.495 19.054 1.00 0.00 H new ATOM 0 HA LYS A 25 18.959 13.099 16.465 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.626 11.725 18.823 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.896 11.476 18.695 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.168 10.572 16.396 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.891 10.890 16.452 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.138 9.345 18.392 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.408 9.067 18.414 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.434 7.180 17.320 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.569 8.091 16.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.735 7.418 15.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.656 9.111 15.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 21.495 8.227 16.604 1.00 0.00 H new ATOM 311 N CYS A 26 16.577 13.718 16.324 1.00 0.00 N ATOM 312 CA CYS A 26 15.174 14.117 16.211 1.00 0.00 C ATOM 313 C CYS A 26 14.255 12.988 16.669 1.00 0.00 C ATOM 314 O CYS A 26 14.442 11.859 16.215 1.00 0.00 O ATOM 315 CB CYS A 26 14.829 14.552 14.769 1.00 0.00 C ATOM 316 SG CYS A 26 13.046 14.605 14.393 1.00 0.00 S ATOM 0 H CYS A 26 17.040 13.563 15.428 1.00 0.00 H new ATOM 0 HA CYS A 26 15.017 14.976 16.864 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.253 15.540 14.591 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.313 13.867 14.072 1.00 0.00 H new ATOM 321 N MET A 27 13.198 13.372 17.398 1.00 0.00 N ATOM 322 CA MET A 27 12.176 12.475 17.936 1.00 0.00 C ATOM 323 C MET A 27 12.792 11.407 18.833 1.00 0.00 C ATOM 324 O MET A 27 13.004 11.721 20.029 1.00 0.00 O ATOM 325 CB MET A 27 11.229 11.993 16.814 1.00 0.00 C ATOM 326 CG MET A 27 9.793 11.718 17.282 1.00 0.00 C ATOM 327 SD MET A 27 9.532 10.264 18.349 1.00 0.00 S ATOM 328 CE MET A 27 9.947 8.946 17.198 1.00 0.00 C ATOM 0 H MET A 27 13.029 14.350 17.635 1.00 0.00 H new ATOM 0 HA MET A 27 11.516 13.012 18.617 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.205 12.745 16.025 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.637 11.083 16.374 1.00 0.00 H new ATOM 0 HG2 MET A 27 9.437 12.598 17.817 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.165 11.606 16.398 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.639 7.988 17.616 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.431 9.112 16.253 1.00 0.00 H new ATOM 0 HE3 MET A 27 11.023 8.938 17.027 1.00 0.00 H new TER 338 MET A 27