USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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 Set 1.1: A 15 THR OG1 : rot 69:sc= 0.191 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 143:sc= 0.193 (180deg=-0.226) USER MOD Set 2.1: A 5 HIS : no HD1:sc= 0.935 K(o=1.2,f=-2.7!) USER MOD Set 2.2: A 18 THR OG1 : rot -100:sc= 0.256 USER MOD Single : A 1 ALA N :NH3+ -151:sc= 1.23 (180deg=0.649) USER MOD Single : A 4 THR OG1 : rot 62:sc= 1.24 USER MOD Single : A 9 THR OG1 : rot 49:sc= 1.25 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -132:sc= 0 (180deg=-0.0139) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 30.092 17.587 21.692 1.00 0.00 N ATOM 2 CA ALA A 1 30.207 18.216 20.362 1.00 0.00 C ATOM 3 C ALA A 1 29.253 19.392 20.192 1.00 0.00 C ATOM 4 O ALA A 1 29.582 20.311 19.445 1.00 0.00 O ATOM 5 CB ALA A 1 30.086 17.224 19.194 1.00 0.00 C ATOM 0 H1 ALA A 1 31.006 17.168 21.958 1.00 0.00 H new ATOM 0 H2 ALA A 1 29.823 18.306 22.394 1.00 0.00 H new ATOM 0 H3 ALA A 1 29.366 16.843 21.663 1.00 0.00 H new ATOM 0 HA ALA A 1 31.224 18.606 20.323 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.181 17.760 18.250 1.00 0.00 H new ATOM 0 HB2 ALA A 1 30.876 16.477 19.268 1.00 0.00 H new ATOM 0 HB3 ALA A 1 29.115 16.730 19.235 1.00 0.00 H new ATOM 13 N CYS A 2 28.118 19.423 20.905 1.00 0.00 N ATOM 14 CA CYS A 2 27.180 20.546 20.835 1.00 0.00 C ATOM 15 C CYS A 2 27.632 21.666 21.777 1.00 0.00 C ATOM 16 O CYS A 2 27.883 21.408 22.957 1.00 0.00 O ATOM 17 CB CYS A 2 25.748 20.115 21.203 1.00 0.00 C ATOM 18 SG CYS A 2 25.259 18.394 20.899 1.00 0.00 S ATOM 0 H CYS A 2 27.829 18.678 21.539 1.00 0.00 H new ATOM 0 HA CYS A 2 27.174 20.906 19.806 1.00 0.00 H new ATOM 0 HB2 CYS A 2 25.602 20.319 22.264 1.00 0.00 H new ATOM 0 HB3 CYS A 2 25.057 20.758 20.657 1.00 0.00 H new ATOM 23 N VAL A 3 27.810 22.877 21.250 1.00 0.00 N ATOM 24 CA VAL A 3 28.126 24.054 22.078 1.00 0.00 C ATOM 25 C VAL A 3 26.837 24.644 22.652 1.00 0.00 C ATOM 26 O VAL A 3 26.814 25.026 23.823 1.00 0.00 O ATOM 27 CB VAL A 3 28.933 25.113 21.293 1.00 0.00 C ATOM 28 CG1 VAL A 3 29.354 26.281 22.198 1.00 0.00 C ATOM 29 CG2 VAL A 3 30.211 24.505 20.699 1.00 0.00 C ATOM 0 H VAL A 3 27.742 23.075 20.252 1.00 0.00 H new ATOM 0 HA VAL A 3 28.761 23.731 22.903 1.00 0.00 H new ATOM 0 HB VAL A 3 28.279 25.472 20.499 1.00 0.00 H new ATOM 0 HG11 VAL A 3 29.920 27.008 21.615 1.00 0.00 H new ATOM 0 HG12 VAL A 3 28.466 26.759 22.611 1.00 0.00 H new ATOM 0 HG13 VAL A 3 29.975 25.906 23.011 1.00 0.00 H new ATOM 0 HG21 VAL A 3 30.759 25.272 20.152 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.836 24.116 21.503 1.00 0.00 H new ATOM 0 HG23 VAL A 3 29.947 23.694 20.020 1.00 0.00 H new ATOM 33 N THR A 4 25.752 24.599 21.879 1.00 0.00 N ATOM 34 CA THR A 4 24.473 25.240 22.189 1.00 0.00 C ATOM 35 C THR A 4 23.348 24.658 21.332 1.00 0.00 C ATOM 36 O THR A 4 23.564 23.786 20.494 1.00 0.00 O ATOM 37 CB THR A 4 24.558 26.772 21.913 1.00 0.00 C ATOM 38 OG1 THR A 4 25.685 27.170 21.161 1.00 0.00 O ATOM 39 CG2 THR A 4 24.591 27.566 23.219 1.00 0.00 C ATOM 0 H THR A 4 25.738 24.099 20.990 1.00 0.00 H new ATOM 0 HA THR A 4 24.259 25.058 23.242 1.00 0.00 H new ATOM 0 HB THR A 4 23.662 26.984 21.329 1.00 0.00 H new ATOM 0 HG1 THR A 4 25.656 26.746 20.278 1.00 0.00 H new ATOM 0 HG21 THR A 4 24.650 28.631 22.996 1.00 0.00 H new ATOM 0 HG22 THR A 4 23.685 27.365 23.790 1.00 0.00 H new ATOM 0 HG23 THR A 4 25.462 27.269 23.804 1.00 0.00 H new ATOM 44 N HIS A 5 22.135 25.185 21.504 1.00 0.00 N ATOM 45 CA HIS A 5 20.960 24.818 20.714 1.00 0.00 C ATOM 46 C HIS A 5 21.117 25.179 19.238 1.00 0.00 C ATOM 47 O HIS A 5 20.649 24.444 18.374 1.00 0.00 O ATOM 48 CB HIS A 5 19.717 25.541 21.276 1.00 0.00 C ATOM 49 CG HIS A 5 19.616 25.560 22.784 1.00 0.00 C ATOM 50 ND1 HIS A 5 20.447 26.292 23.640 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.706 24.873 23.533 1.00 0.00 C ATOM 52 CE1 HIS A 5 20.021 26.019 24.883 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.975 25.177 24.849 1.00 0.00 N ATOM 0 H HIS A 5 21.938 25.893 22.211 1.00 0.00 H new ATOM 0 HA HIS A 5 20.846 23.736 20.784 1.00 0.00 H new ATOM 0 HB2 HIS A 5 19.719 26.569 20.914 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.824 25.063 20.873 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.928 24.220 23.166 1.00 0.00 H new ATOM 0 HE1 HIS A 5 20.458 26.420 25.785 1.00 0.00 H new ATOM 0 HE2 HIS A 5 18.467 24.823 25.659 1.00 0.00 H new ATOM 61 N GLU A 6 21.745 26.323 18.960 1.00 0.00 N ATOM 62 CA GLU A 6 21.992 26.792 17.598 1.00 0.00 C ATOM 63 C GLU A 6 22.848 25.797 16.805 1.00 0.00 C ATOM 64 O GLU A 6 22.621 25.607 15.607 1.00 0.00 O ATOM 65 CB GLU A 6 22.570 28.214 17.676 1.00 0.00 C ATOM 66 CG GLU A 6 22.981 28.820 16.320 1.00 0.00 C ATOM 67 CD GLU A 6 24.419 28.508 15.885 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.167 27.823 16.615 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.862 29.018 14.835 1.00 0.00 O ATOM 0 H GLU A 6 22.098 26.953 19.680 1.00 0.00 H new ATOM 0 HA GLU A 6 21.062 26.846 17.032 1.00 0.00 H new ATOM 0 HB2 GLU A 6 21.831 28.867 18.141 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.441 28.202 18.331 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.297 28.456 15.553 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.858 29.902 16.369 1.00 0.00 H new ATOM 76 N ASP A 7 23.736 25.065 17.483 1.00 0.00 N ATOM 77 CA ASP A 7 24.555 24.031 16.849 1.00 0.00 C ATOM 78 C ASP A 7 23.719 22.848 16.347 1.00 0.00 C ATOM 79 O ASP A 7 24.202 22.011 15.582 1.00 0.00 O ATOM 80 CB ASP A 7 25.670 23.575 17.792 1.00 0.00 C ATOM 81 CG ASP A 7 26.491 24.771 18.245 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.115 25.388 19.262 1.00 0.00 O ATOM 83 OD2 ASP A 7 27.484 25.120 17.574 1.00 0.00 O ATOM 0 H ASP A 7 23.906 25.172 18.483 1.00 0.00 H new ATOM 0 HA ASP A 7 25.015 24.475 15.966 1.00 0.00 H new ATOM 0 HB2 ASP A 7 25.241 23.069 18.657 1.00 0.00 H new ATOM 0 HB3 ASP A 7 26.312 22.853 17.287 1.00 0.00 H new ATOM 88 N CYS A 8 22.449 22.803 16.745 1.00 0.00 N ATOM 89 CA CYS A 8 21.487 21.801 16.354 1.00 0.00 C ATOM 90 C CYS A 8 20.383 22.407 15.479 1.00 0.00 C ATOM 91 O CYS A 8 19.290 21.856 15.445 1.00 0.00 O ATOM 92 CB CYS A 8 20.922 21.165 17.633 1.00 0.00 C ATOM 93 SG CYS A 8 22.127 20.472 18.791 1.00 0.00 S ATOM 0 H CYS A 8 22.055 23.500 17.377 1.00 0.00 H new ATOM 0 HA CYS A 8 21.966 21.032 15.748 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.338 21.920 18.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.232 20.372 17.344 1.00 0.00 H new ATOM 98 N THR A 9 20.650 23.508 14.761 1.00 0.00 N ATOM 99 CA THR A 9 19.649 24.172 13.901 1.00 0.00 C ATOM 100 C THR A 9 18.994 23.201 12.912 1.00 0.00 C ATOM 101 O THR A 9 17.833 23.366 12.552 1.00 0.00 O ATOM 102 CB THR A 9 20.266 25.376 13.166 1.00 0.00 C ATOM 103 OG1 THR A 9 20.590 26.387 14.088 1.00 0.00 O ATOM 104 CG2 THR A 9 19.339 26.050 12.155 1.00 0.00 C ATOM 0 H THR A 9 21.562 23.965 14.757 1.00 0.00 H new ATOM 0 HA THR A 9 18.859 24.537 14.557 1.00 0.00 H new ATOM 0 HB THR A 9 21.126 24.957 12.644 1.00 0.00 H new ATOM 0 HG1 THR A 9 21.095 26.000 14.833 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.858 26.887 11.687 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.049 25.329 11.390 1.00 0.00 H new ATOM 0 HG23 THR A 9 18.448 26.416 12.666 1.00 0.00 H new ATOM 109 N LEU A 10 19.725 22.165 12.488 1.00 0.00 N ATOM 110 CA LEU A 10 19.215 21.138 11.581 1.00 0.00 C ATOM 111 C LEU A 10 18.327 20.110 12.294 1.00 0.00 C ATOM 112 O LEU A 10 17.446 19.518 11.673 1.00 0.00 O ATOM 113 CB LEU A 10 20.441 20.507 10.887 1.00 0.00 C ATOM 114 CG LEU A 10 20.125 19.453 9.805 1.00 0.00 C ATOM 115 CD1 LEU A 10 21.180 19.509 8.696 1.00 0.00 C ATOM 116 CD2 LEU A 10 20.144 18.025 10.361 1.00 0.00 C ATOM 0 H LEU A 10 20.694 22.017 12.768 1.00 0.00 H new ATOM 0 HA LEU A 10 18.553 21.579 10.836 1.00 0.00 H new ATOM 0 HB2 LEU A 10 21.029 21.304 10.432 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.068 20.043 11.648 1.00 0.00 H new ATOM 0 HG LEU A 10 19.128 19.687 9.431 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.949 18.762 7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.179 20.500 8.242 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.164 19.305 9.119 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.916 17.320 9.561 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.131 17.806 10.767 1.00 0.00 H new ATOM 0 HD23 LEU A 10 19.398 17.932 11.150 1.00 0.00 H new ATOM 122 N LEU A 11 18.594 19.852 13.573 1.00 0.00 N ATOM 123 CA LEU A 11 17.874 18.861 14.350 1.00 0.00 C ATOM 124 C LEU A 11 16.419 19.298 14.520 1.00 0.00 C ATOM 125 O LEU A 11 16.105 20.460 14.781 1.00 0.00 O ATOM 126 CB LEU A 11 18.561 18.646 15.702 1.00 0.00 C ATOM 127 CG LEU A 11 19.946 17.967 15.668 1.00 0.00 C ATOM 128 CD1 LEU A 11 19.792 16.467 15.498 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.963 18.429 14.620 1.00 0.00 C ATOM 0 H LEU A 11 19.324 20.333 14.098 1.00 0.00 H new ATOM 0 HA LEU A 11 17.882 17.907 13.823 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.668 19.615 16.189 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.902 18.046 16.329 1.00 0.00 H new ATOM 0 HG LEU A 11 20.362 18.273 16.628 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.777 16.000 15.476 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.218 16.063 16.332 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.270 16.258 14.564 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.883 17.855 14.728 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.553 18.273 13.622 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.177 19.488 14.763 1.00 0.00 H new ATOM 135 N CYS A 12 15.525 18.319 14.447 1.00 0.00 N ATOM 136 CA CYS A 12 14.090 18.557 14.492 1.00 0.00 C ATOM 137 C CYS A 12 13.663 19.077 15.869 1.00 0.00 C ATOM 138 O CYS A 12 13.150 20.189 15.980 1.00 0.00 O ATOM 139 CB CYS A 12 13.374 17.251 14.097 1.00 0.00 C ATOM 140 SG CYS A 12 14.276 16.167 12.938 1.00 0.00 S ATOM 0 H CYS A 12 15.777 17.335 14.355 1.00 0.00 H new ATOM 0 HA CYS A 12 13.809 19.336 13.783 1.00 0.00 H new ATOM 0 HB2 CYS A 12 13.164 16.685 15.005 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.413 17.507 13.652 1.00 0.00 H new ATOM 145 N TYR A 13 13.949 18.289 16.909 1.00 0.00 N ATOM 146 CA TYR A 13 13.592 18.597 18.295 1.00 0.00 C ATOM 147 C TYR A 13 14.589 18.012 19.296 1.00 0.00 C ATOM 148 O TYR A 13 14.308 18.003 20.494 1.00 0.00 O ATOM 149 CB TYR A 13 12.142 18.138 18.562 1.00 0.00 C ATOM 150 CG TYR A 13 11.125 19.250 18.385 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.084 20.295 19.336 1.00 0.00 C ATOM 152 CD2 TYR A 13 10.252 19.273 17.283 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.191 21.366 19.176 1.00 0.00 C ATOM 154 CE2 TYR A 13 9.351 20.349 17.116 1.00 0.00 C ATOM 155 CZ TYR A 13 9.324 21.395 18.058 1.00 0.00 C ATOM 156 OH TYR A 13 8.482 22.448 17.901 1.00 0.00 O ATOM 0 H TYR A 13 14.444 17.403 16.809 1.00 0.00 H new ATOM 0 HA TYR A 13 13.644 19.676 18.439 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.896 17.318 17.887 1.00 0.00 H new ATOM 0 HB3 TYR A 13 12.072 17.747 19.577 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.744 20.269 20.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 10.270 18.468 16.564 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.166 22.164 19.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.684 20.369 16.267 1.00 0.00 H new ATOM 0 HH TYR A 13 7.952 22.324 17.086 1.00 0.00 H new ATOM 166 N ASP A 14 15.779 17.632 18.815 1.00 0.00 N ATOM 167 CA ASP A 14 16.793 16.873 19.541 1.00 0.00 C ATOM 168 C ASP A 14 16.172 15.696 20.340 1.00 0.00 C ATOM 169 O ASP A 14 15.073 15.255 20.009 1.00 0.00 O ATOM 170 CB ASP A 14 17.771 17.830 20.248 1.00 0.00 C ATOM 171 CG ASP A 14 17.090 18.491 21.419 1.00 0.00 C ATOM 172 OD1 ASP A 14 16.712 17.750 22.340 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.754 19.688 21.420 1.00 0.00 O ATOM 0 H ASP A 14 16.070 17.858 17.864 1.00 0.00 H new ATOM 0 HA ASP A 14 17.448 16.327 18.862 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.648 17.280 20.590 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.123 18.587 19.547 1.00 0.00 H new ATOM 178 N THR A 15 16.877 15.111 21.312 1.00 0.00 N ATOM 179 CA THR A 15 16.296 14.058 22.174 1.00 0.00 C ATOM 180 C THR A 15 16.571 14.283 23.654 1.00 0.00 C ATOM 181 O THR A 15 16.502 13.345 24.440 1.00 0.00 O ATOM 182 CB THR A 15 16.594 12.598 21.749 1.00 0.00 C ATOM 183 OG1 THR A 15 17.976 12.314 21.691 1.00 0.00 O ATOM 184 CG2 THR A 15 15.976 12.165 20.429 1.00 0.00 C ATOM 0 H THR A 15 17.847 15.342 21.527 1.00 0.00 H new ATOM 0 HA THR A 15 15.224 14.174 22.012 1.00 0.00 H new ATOM 0 HB THR A 15 16.118 12.026 22.545 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.349 12.320 22.597 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.245 11.129 20.224 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.891 12.254 20.489 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.348 12.802 19.627 1.00 0.00 H new ATOM 189 N ILE A 16 16.927 15.510 24.038 1.00 0.00 N ATOM 190 CA ILE A 16 17.076 15.907 25.449 1.00 0.00 C ATOM 191 C ILE A 16 16.654 17.363 25.662 1.00 0.00 C ATOM 192 O ILE A 16 15.885 17.668 26.568 1.00 0.00 O ATOM 193 CB ILE A 16 18.535 15.695 25.952 1.00 0.00 C ATOM 194 CG1 ILE A 16 18.923 14.218 26.194 1.00 0.00 C ATOM 195 CG2 ILE A 16 18.862 16.487 27.237 1.00 0.00 C ATOM 196 CD1 ILE A 16 18.154 13.478 27.300 1.00 0.00 C ATOM 0 H ILE A 16 17.122 16.264 23.379 1.00 0.00 H new ATOM 0 HA ILE A 16 16.417 15.265 26.033 1.00 0.00 H new ATOM 0 HB ILE A 16 19.127 16.078 25.121 1.00 0.00 H new ATOM 0 HG12 ILE A 16 18.787 13.672 25.260 1.00 0.00 H new ATOM 0 HG13 ILE A 16 19.986 14.179 26.433 1.00 0.00 H new ATOM 0 HG21 ILE A 16 19.893 16.293 27.531 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.732 17.553 27.050 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.191 16.175 28.038 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.517 12.453 27.372 1.00 0.00 H new ATOM 0 HD12 ILE A 16 18.308 13.985 28.252 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.091 13.470 27.061 1.00 0.00 H new ATOM 200 N GLY A 17 17.138 18.272 24.825 1.00 0.00 N ATOM 201 CA GLY A 17 16.831 19.698 24.887 1.00 0.00 C ATOM 202 C GLY A 17 17.923 20.577 24.292 1.00 0.00 C ATOM 203 O GLY A 17 17.692 21.753 24.022 1.00 0.00 O ATOM 0 H GLY A 17 17.772 18.033 24.063 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.896 19.884 24.358 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.671 19.983 25.927 1.00 0.00 H new ATOM 207 N THR A 18 19.127 20.027 24.126 1.00 0.00 N ATOM 208 CA THR A 18 20.282 20.767 23.589 1.00 0.00 C ATOM 209 C THR A 18 21.338 19.832 23.020 1.00 0.00 C ATOM 210 O THR A 18 21.966 20.145 22.020 1.00 0.00 O ATOM 211 CB THR A 18 20.965 21.632 24.674 1.00 0.00 C ATOM 212 OG1 THR A 18 20.022 22.315 25.464 1.00 0.00 O ATOM 213 CG2 THR A 18 21.886 22.698 24.086 1.00 0.00 C ATOM 0 H THR A 18 19.334 19.056 24.359 1.00 0.00 H new ATOM 0 HA THR A 18 19.881 21.403 22.800 1.00 0.00 H new ATOM 0 HB THR A 18 21.541 20.924 25.270 1.00 0.00 H new ATOM 0 HG1 THR A 18 19.954 23.245 25.162 1.00 0.00 H new ATOM 0 HG21 THR A 18 22.338 23.274 24.894 1.00 0.00 H new ATOM 0 HG22 THR A 18 22.670 22.218 23.500 1.00 0.00 H new ATOM 0 HG23 THR A 18 21.309 23.364 23.444 1.00 0.00 H new ATOM 218 N CYS A 19 21.570 18.686 23.662 1.00 0.00 N ATOM 219 CA CYS A 19 22.587 17.720 23.253 1.00 0.00 C ATOM 220 C CYS A 19 22.376 16.407 24.009 1.00 0.00 C ATOM 221 O CYS A 19 21.759 16.415 25.073 1.00 0.00 O ATOM 222 CB CYS A 19 23.969 18.284 23.627 1.00 0.00 C ATOM 223 SG CYS A 19 25.390 17.566 22.756 1.00 0.00 S ATOM 0 H CYS A 19 21.049 18.400 24.491 1.00 0.00 H new ATOM 0 HA CYS A 19 22.519 17.541 22.180 1.00 0.00 H new ATOM 0 HB2 CYS A 19 23.962 19.358 23.443 1.00 0.00 H new ATOM 0 HB3 CYS A 19 24.117 18.145 24.698 1.00 0.00 H new ATOM 228 N VAL A 20 22.885 15.293 23.485 1.00 0.00 N ATOM 229 CA VAL A 20 22.841 14.000 24.184 1.00 0.00 C ATOM 230 C VAL A 20 24.090 13.197 23.869 1.00 0.00 C ATOM 231 O VAL A 20 24.505 13.135 22.727 1.00 0.00 O ATOM 232 CB VAL A 20 21.551 13.225 23.843 1.00 0.00 C ATOM 233 CG1 VAL A 20 21.410 12.820 22.373 1.00 0.00 C ATOM 234 CG2 VAL A 20 21.395 11.975 24.715 1.00 0.00 C ATOM 0 H VAL A 20 23.337 15.256 22.571 1.00 0.00 H new ATOM 0 HA VAL A 20 22.821 14.181 25.259 1.00 0.00 H new ATOM 0 HB VAL A 20 20.756 13.941 24.053 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.473 12.281 22.232 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.412 13.713 21.748 1.00 0.00 H new ATOM 0 HG13 VAL A 20 22.244 12.177 22.091 1.00 0.00 H new ATOM 0 HG21 VAL A 20 20.475 11.456 24.446 1.00 0.00 H new ATOM 0 HG22 VAL A 20 22.246 11.312 24.556 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.353 12.266 25.764 1.00 0.00 H new ATOM 238 N ASP A 21 24.749 12.631 24.874 1.00 0.00 N ATOM 239 CA ASP A 21 26.000 11.871 24.698 1.00 0.00 C ATOM 240 C ASP A 21 27.086 12.666 23.941 1.00 0.00 C ATOM 241 O ASP A 21 27.989 12.106 23.318 1.00 0.00 O ATOM 242 CB ASP A 21 25.738 10.503 24.030 1.00 0.00 C ATOM 243 CG ASP A 21 24.689 9.606 24.692 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.229 9.905 25.816 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.360 8.581 24.044 1.00 0.00 O ATOM 0 H ASP A 21 24.436 12.682 25.843 1.00 0.00 H new ATOM 0 HA ASP A 21 26.392 11.691 25.699 1.00 0.00 H new ATOM 0 HB2 ASP A 21 25.432 10.680 22.999 1.00 0.00 H new ATOM 0 HB3 ASP A 21 26.680 9.956 23.994 1.00 0.00 H new ATOM 250 N GLY A 22 26.990 13.999 23.961 1.00 0.00 N ATOM 251 CA GLY A 22 27.897 14.868 23.226 1.00 0.00 C ATOM 252 C GLY A 22 27.519 15.043 21.757 1.00 0.00 C ATOM 253 O GLY A 22 28.223 15.760 21.056 1.00 0.00 O ATOM 0 H GLY A 22 26.277 14.501 24.490 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.918 15.846 23.706 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.906 14.461 23.287 1.00 0.00 H new ATOM 257 N LYS A 23 26.384 14.515 21.299 1.00 0.00 N ATOM 258 CA LYS A 23 25.937 14.542 19.903 1.00 0.00 C ATOM 259 C LYS A 23 24.429 14.802 19.822 1.00 0.00 C ATOM 260 O LYS A 23 23.607 14.101 20.393 1.00 0.00 O ATOM 261 CB LYS A 23 26.288 13.175 19.262 1.00 0.00 C ATOM 262 CG LYS A 23 26.375 13.225 17.727 1.00 0.00 C ATOM 263 CD LYS A 23 26.215 11.857 17.033 1.00 0.00 C ATOM 264 CE LYS A 23 27.188 10.739 17.455 1.00 0.00 C ATOM 265 NZ LYS A 23 28.581 10.947 16.988 1.00 0.00 N ATOM 0 H LYS A 23 25.724 14.038 21.913 1.00 0.00 H new ATOM 0 HA LYS A 23 26.437 15.349 19.367 1.00 0.00 H new ATOM 0 HB2 LYS A 23 27.241 12.829 19.662 1.00 0.00 H new ATOM 0 HB3 LYS A 23 25.535 12.442 19.552 1.00 0.00 H new ATOM 0 HG2 LYS A 23 25.605 13.900 17.354 1.00 0.00 H new ATOM 0 HG3 LYS A 23 27.337 13.652 17.444 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.198 11.505 17.209 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.319 12.008 15.959 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.187 10.661 18.542 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.823 9.788 17.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.176 10.157 17.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.596 10.992 15.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.949 11.838 17.378 1.00 0.00 H new ATOM 279 N CYS A 24 24.027 15.829 19.094 1.00 0.00 N ATOM 280 CA CYS A 24 22.611 16.130 18.922 1.00 0.00 C ATOM 281 C CYS A 24 21.925 15.033 18.086 1.00 0.00 C ATOM 282 O CYS A 24 22.460 14.631 17.053 1.00 0.00 O ATOM 283 CB CYS A 24 22.517 17.532 18.315 1.00 0.00 C ATOM 284 SG CYS A 24 21.392 18.618 19.221 1.00 0.00 S ATOM 0 H CYS A 24 24.658 16.469 18.612 1.00 0.00 H new ATOM 0 HA CYS A 24 22.074 16.133 19.871 1.00 0.00 H new ATOM 0 HB2 CYS A 24 23.510 17.981 18.295 1.00 0.00 H new ATOM 0 HB3 CYS A 24 22.183 17.453 17.281 1.00 0.00 H new ATOM 289 N LYS A 25 20.747 14.566 18.514 1.00 0.00 N ATOM 290 CA LYS A 25 19.990 13.491 17.849 1.00 0.00 C ATOM 291 C LYS A 25 18.546 13.915 17.662 1.00 0.00 C ATOM 292 O LYS A 25 17.943 14.284 18.648 1.00 0.00 O ATOM 293 CB LYS A 25 19.997 12.224 18.723 1.00 0.00 C ATOM 294 CG LYS A 25 21.287 11.397 18.663 1.00 0.00 C ATOM 295 CD LYS A 25 21.273 10.184 19.617 1.00 0.00 C ATOM 296 CE LYS A 25 20.007 9.312 19.528 1.00 0.00 C ATOM 297 NZ LYS A 25 18.939 9.731 20.477 1.00 0.00 N ATOM 0 H LYS A 25 20.282 14.928 19.346 1.00 0.00 H new ATOM 0 HA LYS A 25 20.457 13.291 16.885 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.819 12.515 19.758 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.163 11.590 18.422 1.00 0.00 H new ATOM 0 HG2 LYS A 25 21.440 11.047 17.642 1.00 0.00 H new ATOM 0 HG3 LYS A 25 22.134 12.037 18.911 1.00 0.00 H new ATOM 0 HD2 LYS A 25 22.142 9.562 19.405 1.00 0.00 H new ATOM 0 HD3 LYS A 25 21.380 10.543 20.641 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.617 9.352 18.511 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.274 8.274 19.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.009 9.615 20.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.985 9.142 21.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.076 10.729 20.736 1.00 0.00 H new ATOM 311 N CYS A 26 18.008 13.892 16.444 1.00 0.00 N ATOM 312 CA CYS A 26 16.596 14.200 16.184 1.00 0.00 C ATOM 313 C CYS A 26 15.740 12.968 16.498 1.00 0.00 C ATOM 314 O CYS A 26 16.225 11.837 16.368 1.00 0.00 O ATOM 315 CB CYS A 26 16.408 14.648 14.716 1.00 0.00 C ATOM 316 SG CYS A 26 14.706 14.522 14.066 1.00 0.00 S ATOM 0 H CYS A 26 18.538 13.659 15.604 1.00 0.00 H new ATOM 0 HA CYS A 26 16.277 15.020 16.827 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.737 15.683 14.626 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.064 14.049 14.085 1.00 0.00 H new ATOM 321 N MET A 27 14.509 13.212 16.963 1.00 0.00 N ATOM 322 CA MET A 27 13.510 12.169 17.212 1.00 0.00 C ATOM 323 C MET A 27 13.205 11.342 15.954 1.00 0.00 C ATOM 324 O MET A 27 13.462 10.111 16.013 1.00 0.00 O ATOM 325 CB MET A 27 12.238 12.808 17.799 1.00 0.00 C ATOM 326 CG MET A 27 11.249 11.747 18.300 1.00 0.00 C ATOM 327 SD MET A 27 9.633 12.396 18.818 1.00 0.00 S ATOM 328 CE MET A 27 8.885 12.696 17.194 1.00 0.00 C ATOM 0 H MET A 27 14.176 14.151 17.179 1.00 0.00 H new ATOM 0 HA MET A 27 13.920 11.466 17.938 1.00 0.00 H new ATOM 0 HB2 MET A 27 12.510 13.470 18.622 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.757 13.424 17.040 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.094 11.013 17.509 1.00 0.00 H new ATOM 0 HG3 MET A 27 11.699 11.219 19.141 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.448 13.694 17.174 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.650 12.619 16.421 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.107 11.955 17.009 1.00 0.00 H new TER 338 MET A 27