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 Single : A 1 ALA N :NH3+ -169:sc= -0.0932 (180deg=-0.116) USER MOD Single : A 4 THR OG1 : rot 43:sc= 0.334 USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.18 F(o=-1,f=-0.18) USER MOD Single : A 9 THR OG1 : rot 73:sc= 0.427 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 69:sc= 0.862 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 -179:sc= 0 (180deg=-0.00142) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.062 17.290 20.458 1.00 0.00 N ATOM 2 CA ALA A 1 29.686 18.023 19.341 1.00 0.00 C ATOM 3 C ALA A 1 28.853 19.211 18.878 1.00 0.00 C ATOM 4 O ALA A 1 29.380 20.096 18.216 1.00 0.00 O ATOM 5 CB ALA A 1 30.044 17.114 18.155 1.00 0.00 C ATOM 0 H1 ALA A 1 29.746 16.614 20.855 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.772 17.963 21.196 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.227 16.775 20.112 1.00 0.00 H new ATOM 0 HA ALA A 1 30.620 18.414 19.744 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.500 17.710 17.364 1.00 0.00 H new ATOM 0 HB2 ALA A 1 30.747 16.348 18.483 1.00 0.00 H new ATOM 0 HB3 ALA A 1 29.140 16.638 17.775 1.00 0.00 H new ATOM 13 N CYS A 2 27.589 19.285 19.283 1.00 0.00 N ATOM 14 CA CYS A 2 26.648 20.315 18.873 1.00 0.00 C ATOM 15 C CYS A 2 26.808 21.544 19.783 1.00 0.00 C ATOM 16 O CYS A 2 26.631 21.438 21.002 1.00 0.00 O ATOM 17 CB CYS A 2 25.254 19.664 18.964 1.00 0.00 C ATOM 18 SG CYS A 2 25.272 17.861 18.654 1.00 0.00 S ATOM 0 H CYS A 2 27.181 18.607 19.926 1.00 0.00 H new ATOM 0 HA CYS A 2 26.815 20.676 17.858 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.838 19.851 19.954 1.00 0.00 H new ATOM 0 HB3 CYS A 2 24.590 20.142 18.244 1.00 0.00 H new ATOM 23 N VAL A 3 27.208 22.690 19.228 1.00 0.00 N ATOM 24 CA VAL A 3 27.364 23.931 20.005 1.00 0.00 C ATOM 25 C VAL A 3 26.002 24.485 20.413 1.00 0.00 C ATOM 26 O VAL A 3 25.865 25.052 21.496 1.00 0.00 O ATOM 27 CB VAL A 3 28.189 25.008 19.261 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.384 26.268 20.117 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.580 24.467 18.889 1.00 0.00 C ATOM 0 H VAL A 3 27.432 22.789 18.238 1.00 0.00 H new ATOM 0 HA VAL A 3 27.927 23.669 20.901 1.00 0.00 H new ATOM 0 HB VAL A 3 27.627 25.264 18.363 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.968 27.000 19.559 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.412 26.693 20.366 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.911 26.007 21.035 1.00 0.00 H new ATOM 0 HG21 VAL A 3 30.143 25.240 18.367 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.113 24.179 19.795 1.00 0.00 H new ATOM 0 HG23 VAL A 3 29.471 23.597 18.241 1.00 0.00 H new ATOM 33 N THR A 4 24.987 24.325 19.567 1.00 0.00 N ATOM 34 CA THR A 4 23.633 24.851 19.794 1.00 0.00 C ATOM 35 C THR A 4 22.617 24.146 18.897 1.00 0.00 C ATOM 36 O THR A 4 22.970 23.315 18.070 1.00 0.00 O ATOM 37 CB THR A 4 23.547 26.386 19.511 1.00 0.00 C ATOM 38 OG1 THR A 4 24.607 26.913 18.740 1.00 0.00 O ATOM 39 CG2 THR A 4 23.460 27.207 20.795 1.00 0.00 C ATOM 0 H THR A 4 25.079 23.818 18.687 1.00 0.00 H new ATOM 0 HA THR A 4 23.404 24.666 20.844 1.00 0.00 H new ATOM 0 HB THR A 4 22.630 26.473 18.928 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.811 26.301 18.003 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.402 28.267 20.546 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.570 26.916 21.353 1.00 0.00 H new ATOM 0 HG23 THR A 4 24.346 27.025 21.404 1.00 0.00 H new ATOM 44 N HIS A 5 21.347 24.534 19.016 1.00 0.00 N ATOM 45 CA HIS A 5 20.255 24.056 18.164 1.00 0.00 C ATOM 46 C HIS A 5 20.437 24.457 16.697 1.00 0.00 C ATOM 47 O HIS A 5 20.276 23.632 15.804 1.00 0.00 O ATOM 48 CB HIS A 5 18.921 24.588 18.732 1.00 0.00 C ATOM 49 CG HIS A 5 18.787 26.099 18.731 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.434 26.979 19.556 1.00 0.00 N flip ATOM 51 CD2 HIS A 5 18.035 26.831 17.813 1.00 0.00 C flip ATOM 52 CE1 HIS A 5 19.108 28.244 19.118 1.00 0.00 C flip ATOM 53 NE2 HIS A 5 18.268 28.127 18.077 1.00 0.00 N flip ATOM 0 H HIS A 5 21.041 25.204 19.722 1.00 0.00 H new ATOM 0 HA HIS A 5 20.255 22.966 18.174 1.00 0.00 H new ATOM 0 HB2 HIS A 5 18.101 24.164 18.153 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.808 24.228 19.755 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.392 26.434 17.042 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.467 29.171 19.540 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.865 28.909 17.561 1.00 0.00 H new ATOM 61 N GLU A 6 20.816 25.715 16.455 1.00 0.00 N ATOM 62 CA GLU A 6 21.050 26.250 15.115 1.00 0.00 C ATOM 63 C GLU A 6 22.080 25.417 14.337 1.00 0.00 C ATOM 64 O GLU A 6 21.945 25.266 13.117 1.00 0.00 O ATOM 65 CB GLU A 6 21.451 27.732 15.251 1.00 0.00 C ATOM 66 CG GLU A 6 21.743 28.476 13.930 1.00 0.00 C ATOM 67 CD GLU A 6 23.225 28.479 13.512 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.103 28.591 14.409 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.509 28.429 12.292 1.00 0.00 O ATOM 0 H GLU A 6 20.970 26.398 17.196 1.00 0.00 H new ATOM 0 HA GLU A 6 20.136 26.187 14.524 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.652 28.258 15.773 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.337 27.792 15.883 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.155 28.020 13.133 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.404 29.507 14.026 1.00 0.00 H new ATOM 76 N ASP A 7 23.051 24.817 15.050 1.00 0.00 N ATOM 77 CA ASP A 7 24.073 23.939 14.453 1.00 0.00 C ATOM 78 C ASP A 7 23.449 22.785 13.676 1.00 0.00 C ATOM 79 O ASP A 7 24.067 22.238 12.760 1.00 0.00 O ATOM 80 CB ASP A 7 25.004 23.279 15.482 1.00 0.00 C ATOM 81 CG ASP A 7 25.973 24.201 16.199 1.00 0.00 C ATOM 82 OD1 ASP A 7 25.692 25.414 16.340 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.993 23.665 16.677 1.00 0.00 O ATOM 0 H ASP A 7 23.149 24.928 16.059 1.00 0.00 H new ATOM 0 HA ASP A 7 24.639 24.612 13.809 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.388 22.780 16.231 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.580 22.504 14.976 1.00 0.00 H new ATOM 88 N CYS A 8 22.213 22.438 14.024 1.00 0.00 N ATOM 89 CA CYS A 8 21.488 21.334 13.450 1.00 0.00 C ATOM 90 C CYS A 8 20.068 21.752 13.075 1.00 0.00 C ATOM 91 O CYS A 8 19.175 20.915 13.116 1.00 0.00 O ATOM 92 CB CYS A 8 21.527 20.181 14.454 1.00 0.00 C ATOM 93 SG CYS A 8 23.166 19.791 15.123 1.00 0.00 S ATOM 0 H CYS A 8 21.682 22.940 14.736 1.00 0.00 H new ATOM 0 HA CYS A 8 21.949 21.005 12.519 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.862 20.421 15.284 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.127 19.288 13.973 1.00 0.00 H new ATOM 98 N THR A 9 19.863 23.019 12.680 1.00 0.00 N ATOM 99 CA THR A 9 18.555 23.559 12.252 1.00 0.00 C ATOM 100 C THR A 9 17.839 22.642 11.264 1.00 0.00 C ATOM 101 O THR A 9 16.613 22.626 11.190 1.00 0.00 O ATOM 102 CB THR A 9 18.718 24.930 11.564 1.00 0.00 C ATOM 103 OG1 THR A 9 19.343 25.857 12.408 1.00 0.00 O ATOM 104 CG2 THR A 9 17.404 25.611 11.180 1.00 0.00 C ATOM 0 H THR A 9 20.612 23.711 12.647 1.00 0.00 H new ATOM 0 HA THR A 9 17.964 23.647 13.164 1.00 0.00 H new ATOM 0 HB THR A 9 19.297 24.686 10.674 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.295 25.638 12.487 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.616 26.568 10.703 1.00 0.00 H new ATOM 0 HG22 THR A 9 16.853 24.974 10.488 1.00 0.00 H new ATOM 0 HG23 THR A 9 16.805 25.777 12.075 1.00 0.00 H new ATOM 109 N LEU A 10 18.606 21.907 10.453 1.00 0.00 N ATOM 110 CA LEU A 10 18.081 20.944 9.494 1.00 0.00 C ATOM 111 C LEU A 10 17.210 19.856 10.138 1.00 0.00 C ATOM 112 O LEU A 10 16.377 19.259 9.456 1.00 0.00 O ATOM 113 CB LEU A 10 19.237 20.335 8.669 1.00 0.00 C ATOM 114 CG LEU A 10 20.376 19.674 9.481 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.922 18.445 8.756 1.00 0.00 C ATOM 116 CD2 LEU A 10 21.559 20.625 9.699 1.00 0.00 C ATOM 0 H LEU A 10 19.624 21.969 10.448 1.00 0.00 H new ATOM 0 HA LEU A 10 17.415 21.488 8.824 1.00 0.00 H new ATOM 0 HB2 LEU A 10 18.820 19.589 7.992 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.668 21.121 8.050 1.00 0.00 H new ATOM 0 HG LEU A 10 19.936 19.402 10.441 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.721 17.999 9.348 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.122 17.717 8.620 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.313 18.741 7.782 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.333 20.117 10.274 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.964 20.929 8.734 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.222 21.506 10.245 1.00 0.00 H new ATOM 122 N LEU A 11 17.474 19.514 11.394 1.00 0.00 N ATOM 123 CA LEU A 11 16.697 18.553 12.149 1.00 0.00 C ATOM 124 C LEU A 11 15.382 19.188 12.578 1.00 0.00 C ATOM 125 O LEU A 11 15.342 20.349 12.968 1.00 0.00 O ATOM 126 CB LEU A 11 17.521 18.105 13.360 1.00 0.00 C ATOM 127 CG LEU A 11 18.861 17.462 12.963 1.00 0.00 C ATOM 128 CD1 LEU A 11 19.544 16.996 14.231 1.00 0.00 C ATOM 129 CD2 LEU A 11 18.715 16.251 12.034 1.00 0.00 C ATOM 0 H LEU A 11 18.252 19.909 11.922 1.00 0.00 H new ATOM 0 HA LEU A 11 16.464 17.680 11.539 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.712 18.965 14.002 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.940 17.392 13.946 1.00 0.00 H new ATOM 0 HG LEU A 11 19.432 18.215 12.420 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.499 16.534 13.981 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.714 17.849 14.887 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.911 16.268 14.739 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.702 15.852 11.798 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.122 15.482 12.529 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.218 16.557 11.113 1.00 0.00 H new ATOM 135 N CYS A 12 14.317 18.387 12.568 1.00 0.00 N ATOM 136 CA CYS A 12 12.985 18.821 12.970 1.00 0.00 C ATOM 137 C CYS A 12 13.001 19.599 14.296 1.00 0.00 C ATOM 138 O CYS A 12 12.463 20.705 14.361 1.00 0.00 O ATOM 139 CB CYS A 12 12.092 17.571 13.065 1.00 0.00 C ATOM 140 SG CYS A 12 12.691 16.201 14.123 1.00 0.00 S ATOM 0 H CYS A 12 14.358 17.410 12.277 1.00 0.00 H new ATOM 0 HA CYS A 12 12.590 19.514 12.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.114 17.880 13.433 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.945 17.182 12.057 1.00 0.00 H new ATOM 145 N TYR A 13 13.660 19.025 15.307 1.00 0.00 N ATOM 146 CA TYR A 13 13.768 19.576 16.662 1.00 0.00 C ATOM 147 C TYR A 13 14.992 19.048 17.436 1.00 0.00 C ATOM 148 O TYR A 13 15.137 19.307 18.640 1.00 0.00 O ATOM 149 CB TYR A 13 12.462 19.271 17.437 1.00 0.00 C ATOM 150 CG TYR A 13 11.376 20.324 17.295 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.555 21.586 17.898 1.00 0.00 C ATOM 152 CD2 TYR A 13 10.186 20.048 16.596 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.556 22.574 17.797 1.00 0.00 C ATOM 154 CE2 TYR A 13 9.182 21.033 16.488 1.00 0.00 C ATOM 155 CZ TYR A 13 9.364 22.295 17.089 1.00 0.00 C ATOM 156 OH TYR A 13 8.398 23.246 16.991 1.00 0.00 O ATOM 0 H TYR A 13 14.149 18.136 15.202 1.00 0.00 H new ATOM 0 HA TYR A 13 13.912 20.652 16.569 1.00 0.00 H new ATOM 0 HB2 TYR A 13 12.068 18.314 17.094 1.00 0.00 H new ATOM 0 HB3 TYR A 13 12.702 19.157 18.494 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.464 21.797 18.441 1.00 0.00 H new ATOM 0 HD2 TYR A 13 10.041 19.079 16.141 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.700 23.540 18.258 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.273 20.820 15.945 1.00 0.00 H new ATOM 0 HH TYR A 13 7.645 22.895 16.472 1.00 0.00 H new ATOM 166 N ASP A 14 15.931 18.419 16.723 1.00 0.00 N ATOM 167 CA ASP A 14 17.011 17.616 17.290 1.00 0.00 C ATOM 168 C ASP A 14 16.504 16.654 18.390 1.00 0.00 C ATOM 169 O ASP A 14 15.313 16.324 18.414 1.00 0.00 O ATOM 170 CB ASP A 14 18.306 18.419 17.551 1.00 0.00 C ATOM 171 CG ASP A 14 18.240 19.301 18.785 1.00 0.00 C ATOM 172 OD1 ASP A 14 18.191 18.757 19.911 1.00 0.00 O ATOM 173 OD2 ASP A 14 18.040 20.532 18.678 1.00 0.00 O ATOM 0 H ASP A 14 15.959 18.458 15.704 1.00 0.00 H new ATOM 0 HA ASP A 14 17.367 16.923 16.528 1.00 0.00 H new ATOM 0 HB2 ASP A 14 19.139 17.724 17.657 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.518 19.041 16.682 1.00 0.00 H new ATOM 178 N THR A 15 17.380 16.144 19.255 1.00 0.00 N ATOM 179 CA THR A 15 16.994 15.167 20.281 1.00 0.00 C ATOM 180 C THR A 15 17.801 15.420 21.555 1.00 0.00 C ATOM 181 O THR A 15 19.010 15.572 21.497 1.00 0.00 O ATOM 182 CB THR A 15 17.158 13.712 19.760 1.00 0.00 C ATOM 183 OG1 THR A 15 16.525 13.478 18.519 1.00 0.00 O ATOM 184 CG2 THR A 15 16.588 12.652 20.700 1.00 0.00 C ATOM 0 H THR A 15 18.369 16.391 19.268 1.00 0.00 H new ATOM 0 HA THR A 15 15.937 15.291 20.518 1.00 0.00 H new ATOM 0 HB THR A 15 18.241 13.623 19.676 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.996 13.969 17.814 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.740 11.663 20.268 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.095 12.709 21.663 1.00 0.00 H new ATOM 0 HG23 THR A 15 15.521 12.826 20.841 1.00 0.00 H new ATOM 189 N ILE A 16 17.138 15.377 22.716 1.00 0.00 N ATOM 190 CA ILE A 16 17.705 15.655 24.051 1.00 0.00 C ATOM 191 C ILE A 16 18.497 16.968 24.096 1.00 0.00 C ATOM 192 O ILE A 16 19.724 17.008 24.006 1.00 0.00 O ATOM 193 CB ILE A 16 18.476 14.457 24.669 1.00 0.00 C ATOM 194 CG1 ILE A 16 17.654 13.146 24.729 1.00 0.00 C ATOM 195 CG2 ILE A 16 18.936 14.785 26.114 1.00 0.00 C ATOM 196 CD1 ILE A 16 16.320 13.205 25.487 1.00 0.00 C ATOM 0 H ILE A 16 16.147 15.137 22.758 1.00 0.00 H new ATOM 0 HA ILE A 16 16.844 15.797 24.704 1.00 0.00 H new ATOM 0 HB ILE A 16 19.325 14.299 24.004 1.00 0.00 H new ATOM 0 HG12 ILE A 16 17.451 12.824 23.708 1.00 0.00 H new ATOM 0 HG13 ILE A 16 18.274 12.376 25.189 1.00 0.00 H new ATOM 0 HG21 ILE A 16 19.474 13.932 26.527 1.00 0.00 H new ATOM 0 HG22 ILE A 16 19.593 15.655 26.098 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.065 14.999 26.733 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.841 12.226 25.457 1.00 0.00 H new ATOM 0 HD12 ILE A 16 16.503 13.488 26.524 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.668 13.943 25.019 1.00 0.00 H new ATOM 200 N GLY A 17 17.763 18.063 24.300 1.00 0.00 N ATOM 201 CA GLY A 17 18.327 19.403 24.383 1.00 0.00 C ATOM 202 C GLY A 17 18.937 19.864 23.064 1.00 0.00 C ATOM 203 O GLY A 17 18.252 20.557 22.303 1.00 0.00 O ATOM 0 H GLY A 17 16.750 18.040 24.413 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.548 20.103 24.683 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.091 19.424 25.160 1.00 0.00 H new ATOM 207 N THR A 18 20.203 19.517 22.849 1.00 0.00 N ATOM 208 CA THR A 18 20.963 19.892 21.659 1.00 0.00 C ATOM 209 C THR A 18 21.263 18.683 20.780 1.00 0.00 C ATOM 210 O THR A 18 21.351 18.847 19.566 1.00 0.00 O ATOM 211 CB THR A 18 22.277 20.595 22.060 1.00 0.00 C ATOM 212 OG1 THR A 18 22.126 21.388 23.224 1.00 0.00 O ATOM 213 CG2 THR A 18 22.754 21.554 20.977 1.00 0.00 C ATOM 0 H THR A 18 20.740 18.956 23.510 1.00 0.00 H new ATOM 0 HA THR A 18 20.349 20.583 21.080 1.00 0.00 H new ATOM 0 HB THR A 18 22.988 19.786 22.224 1.00 0.00 H new ATOM 0 HG1 THR A 18 22.981 21.813 23.443 1.00 0.00 H new ATOM 0 HG21 THR A 18 23.681 22.030 21.295 1.00 0.00 H new ATOM 0 HG22 THR A 18 22.928 21.002 20.053 1.00 0.00 H new ATOM 0 HG23 THR A 18 21.995 22.317 20.806 1.00 0.00 H new ATOM 218 N CYS A 19 21.480 17.508 21.384 1.00 0.00 N ATOM 219 CA CYS A 19 21.788 16.253 20.703 1.00 0.00 C ATOM 220 C CYS A 19 22.080 15.121 21.699 1.00 0.00 C ATOM 221 O CYS A 19 22.217 15.341 22.903 1.00 0.00 O ATOM 222 CB CYS A 19 22.970 16.426 19.742 1.00 0.00 C ATOM 223 SG CYS A 19 24.542 17.050 20.366 1.00 0.00 S ATOM 0 H CYS A 19 21.444 17.406 22.398 1.00 0.00 H new ATOM 0 HA CYS A 19 20.904 15.976 20.128 1.00 0.00 H new ATOM 0 HB2 CYS A 19 23.163 15.456 19.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.647 17.096 18.945 1.00 0.00 H new ATOM 228 N VAL A 20 22.315 13.913 21.177 1.00 0.00 N ATOM 229 CA VAL A 20 22.597 12.705 21.972 1.00 0.00 C ATOM 230 C VAL A 20 23.937 12.125 21.549 1.00 0.00 C ATOM 231 O VAL A 20 24.267 12.146 20.373 1.00 0.00 O ATOM 232 CB VAL A 20 21.483 11.654 21.748 1.00 0.00 C ATOM 233 CG1 VAL A 20 21.761 10.310 22.437 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.135 12.143 22.282 1.00 0.00 C ATOM 0 H VAL A 20 22.315 13.740 20.172 1.00 0.00 H new ATOM 0 HA VAL A 20 22.630 12.969 23.029 1.00 0.00 H new ATOM 0 HB VAL A 20 21.460 11.512 20.667 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.939 9.622 22.237 1.00 0.00 H new ATOM 0 HG12 VAL A 20 22.689 9.888 22.051 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.852 10.464 23.512 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.376 11.380 22.108 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.216 12.337 23.352 1.00 0.00 H new ATOM 0 HG23 VAL A 20 19.851 13.061 21.767 1.00 0.00 H new ATOM 238 N ASP A 21 24.732 11.611 22.489 1.00 0.00 N ATOM 239 CA ASP A 21 26.049 11.011 22.203 1.00 0.00 C ATOM 240 C ASP A 21 26.998 11.973 21.462 1.00 0.00 C ATOM 241 O ASP A 21 28.001 11.562 20.871 1.00 0.00 O ATOM 242 CB ASP A 21 25.920 9.679 21.424 1.00 0.00 C ATOM 243 CG ASP A 21 25.295 8.499 22.169 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.799 8.666 23.302 1.00 0.00 O ATOM 245 OD2 ASP A 21 25.362 7.393 21.580 1.00 0.00 O ATOM 0 H ASP A 21 24.484 11.596 23.478 1.00 0.00 H new ATOM 0 HA ASP A 21 26.493 10.801 23.176 1.00 0.00 H new ATOM 0 HB2 ASP A 21 25.328 9.866 20.528 1.00 0.00 H new ATOM 0 HB3 ASP A 21 26.915 9.382 21.093 1.00 0.00 H new ATOM 250 N GLY A 22 26.718 13.276 21.507 1.00 0.00 N ATOM 251 CA GLY A 22 27.456 14.273 20.750 1.00 0.00 C ATOM 252 C GLY A 22 27.056 14.337 19.278 1.00 0.00 C ATOM 253 O GLY A 22 27.591 15.202 18.590 1.00 0.00 O ATOM 0 H GLY A 22 25.966 13.666 22.075 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.300 15.252 21.204 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.522 14.056 20.820 1.00 0.00 H new ATOM 257 N LYS A 23 26.096 13.516 18.831 1.00 0.00 N ATOM 258 CA LYS A 23 25.589 13.445 17.457 1.00 0.00 C ATOM 259 C LYS A 23 24.165 13.989 17.376 1.00 0.00 C ATOM 260 O LYS A 23 23.247 13.529 18.052 1.00 0.00 O ATOM 261 CB LYS A 23 25.559 11.994 16.926 1.00 0.00 C ATOM 262 CG LYS A 23 26.906 11.352 16.557 1.00 0.00 C ATOM 263 CD LYS A 23 27.710 10.903 17.780 1.00 0.00 C ATOM 264 CE LYS A 23 28.791 9.896 17.384 1.00 0.00 C ATOM 265 NZ LYS A 23 29.485 9.395 18.591 1.00 0.00 N ATOM 0 H LYS A 23 25.630 12.852 19.449 1.00 0.00 H new ATOM 0 HA LYS A 23 26.269 14.044 16.851 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.082 11.368 17.680 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.921 11.971 16.043 1.00 0.00 H new ATOM 0 HG2 LYS A 23 26.728 10.492 15.911 1.00 0.00 H new ATOM 0 HG3 LYS A 23 27.497 12.065 15.983 1.00 0.00 H new ATOM 0 HD2 LYS A 23 28.171 11.769 18.255 1.00 0.00 H new ATOM 0 HD3 LYS A 23 27.041 10.455 18.515 1.00 0.00 H new ATOM 0 HE2 LYS A 23 28.343 9.064 16.841 1.00 0.00 H new ATOM 0 HE3 LYS A 23 29.508 10.366 16.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 30.217 8.712 18.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 29.928 10.191 19.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.798 8.929 19.218 1.00 0.00 H new ATOM 279 N CYS A 24 23.973 14.970 16.509 1.00 0.00 N ATOM 280 CA CYS A 24 22.664 15.549 16.236 1.00 0.00 C ATOM 281 C CYS A 24 21.754 14.552 15.506 1.00 0.00 C ATOM 282 O CYS A 24 22.168 13.931 14.527 1.00 0.00 O ATOM 283 CB CYS A 24 22.905 16.833 15.433 1.00 0.00 C ATOM 284 SG CYS A 24 22.750 18.319 16.436 1.00 0.00 S ATOM 0 H CYS A 24 24.728 15.392 15.969 1.00 0.00 H new ATOM 0 HA CYS A 24 22.138 15.788 17.160 1.00 0.00 H new ATOM 0 HB2 CYS A 24 23.901 16.799 14.992 1.00 0.00 H new ATOM 0 HB3 CYS A 24 22.193 16.880 14.609 1.00 0.00 H new ATOM 289 N LYS A 25 20.501 14.422 15.952 1.00 0.00 N ATOM 290 CA LYS A 25 19.509 13.514 15.356 1.00 0.00 C ATOM 291 C LYS A 25 18.114 14.101 15.514 1.00 0.00 C ATOM 292 O LYS A 25 17.918 14.866 16.438 1.00 0.00 O ATOM 293 CB LYS A 25 19.604 12.150 16.077 1.00 0.00 C ATOM 294 CG LYS A 25 18.951 10.991 15.307 1.00 0.00 C ATOM 295 CD LYS A 25 19.832 10.504 14.145 1.00 0.00 C ATOM 296 CE LYS A 25 19.080 9.585 13.174 1.00 0.00 C ATOM 297 NZ LYS A 25 18.551 8.364 13.821 1.00 0.00 N ATOM 0 H LYS A 25 20.140 14.950 16.747 1.00 0.00 H new ATOM 0 HA LYS A 25 19.706 13.382 14.292 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.654 11.913 16.248 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.132 12.234 17.056 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.761 10.163 15.990 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.984 11.312 14.919 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.215 11.366 13.599 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.695 9.972 14.547 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.255 10.138 12.726 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.749 9.298 12.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.054 7.784 13.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.337 7.817 14.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.889 8.631 14.578 1.00 0.00 H new ATOM 311 N CYS A 26 17.193 13.801 14.601 1.00 0.00 N ATOM 312 CA CYS A 26 15.800 14.255 14.662 1.00 0.00 C ATOM 313 C CYS A 26 14.906 13.088 15.079 1.00 0.00 C ATOM 314 O CYS A 26 15.094 11.984 14.561 1.00 0.00 O ATOM 315 CB CYS A 26 15.389 14.807 13.278 1.00 0.00 C ATOM 316 SG CYS A 26 13.611 14.876 12.863 1.00 0.00 S ATOM 0 H CYS A 26 17.394 13.226 13.783 1.00 0.00 H new ATOM 0 HA CYS A 26 15.690 15.050 15.399 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.790 15.817 13.191 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.884 14.201 12.519 1.00 0.00 H new ATOM 321 N MET A 27 13.895 13.391 15.905 1.00 0.00 N ATOM 322 CA MET A 27 12.953 12.422 16.486 1.00 0.00 C ATOM 323 C MET A 27 13.685 11.290 17.223 1.00 0.00 C ATOM 324 O MET A 27 13.433 10.101 16.919 1.00 0.00 O ATOM 325 CB MET A 27 11.930 11.958 15.422 1.00 0.00 C ATOM 326 CG MET A 27 10.713 11.253 16.043 1.00 0.00 C ATOM 327 SD MET A 27 9.514 10.567 14.859 1.00 0.00 S ATOM 328 CE MET A 27 8.762 12.089 14.234 1.00 0.00 C ATOM 0 H MET A 27 13.703 14.349 16.197 1.00 0.00 H new ATOM 0 HA MET A 27 12.365 12.910 17.264 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.592 12.820 14.847 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.420 11.281 14.722 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.070 10.444 16.681 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.195 11.962 16.688 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.989 11.841 13.507 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.318 12.642 15.062 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.526 12.703 13.756 1.00 0.00 H new