USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ -177:sc= 0 (180deg=-0.00892) USER MOD Single : A 1 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.189) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.499 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 0.342 (180deg=0.251) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.164 3.000 3.110 1.00 53.42 N ATOM 2 CA LYS A 1 -5.854 2.777 2.510 1.00 30.25 C ATOM 3 C LYS A 1 -5.865 3.138 1.029 1.00 61.25 C ATOM 4 O LYS A 1 -6.017 2.270 0.168 1.00 11.14 O ATOM 5 CB LYS A 1 -5.432 1.317 2.687 1.00 21.54 C ATOM 6 CG LYS A 1 -4.785 1.029 4.031 1.00 22.02 C ATOM 7 CD LYS A 1 -5.260 -0.294 4.607 1.00 34.14 C ATOM 8 CE LYS A 1 -6.698 -0.204 5.097 1.00 23.31 C ATOM 9 NZ LYS A 1 -7.619 -1.030 4.268 1.00 42.21 N ATOM 0 H1 LYS A 1 -7.119 2.796 4.129 1.00 53.42 H new ATOM 0 H2 LYS A 1 -7.447 3.991 2.968 1.00 53.42 H new ATOM 0 H3 LYS A 1 -7.862 2.373 2.662 1.00 53.42 H new ATOM 0 HA LYS A 1 -5.135 3.421 3.017 1.00 30.25 H new ATOM 0 HB2 LYS A 1 -6.307 0.678 2.570 1.00 21.54 H new ATOM 0 HB3 LYS A 1 -4.735 1.050 1.893 1.00 21.54 H new ATOM 0 HG2 LYS A 1 -3.701 1.009 3.917 1.00 22.02 H new ATOM 0 HG3 LYS A 1 -5.017 1.834 4.728 1.00 22.02 H new ATOM 0 HD2 LYS A 1 -5.181 -1.072 3.848 1.00 34.14 H new ATOM 0 HD3 LYS A 1 -4.611 -0.587 5.432 1.00 34.14 H new ATOM 0 HE2 LYS A 1 -6.749 -0.533 6.135 1.00 23.31 H new ATOM 0 HE3 LYS A 1 -7.024 0.836 5.076 1.00 23.31 H new ATOM 0 HZ1 LYS A 1 -8.551 -0.570 4.221 1.00 42.21 H new ATOM 0 HZ2 LYS A 1 -7.231 -1.125 3.308 1.00 42.21 H new ATOM 0 HZ3 LYS A 1 -7.720 -1.973 4.695 1.00 42.21 H new ATOM 23 N LYS A 2 -5.701 4.424 0.736 1.00 30.43 N ATOM 24 CA LYS A 2 -5.689 4.900 -0.642 1.00 0.03 C ATOM 25 C LYS A 2 -4.270 5.239 -1.088 1.00 32.40 C ATOM 26 O LYS A 2 -3.419 5.593 -0.271 1.00 14.31 O ATOM 27 CB LYS A 2 -6.588 6.130 -0.785 1.00 45.55 C ATOM 28 CG LYS A 2 -7.771 5.914 -1.713 1.00 10.43 C ATOM 29 CD LYS A 2 -9.022 6.599 -1.189 1.00 12.13 C ATOM 30 CE LYS A 2 -9.656 7.488 -2.247 1.00 41.35 C ATOM 31 NZ LYS A 2 -11.133 7.582 -2.082 1.00 2.04 N ATOM 0 H LYS A 2 -5.574 5.156 1.435 1.00 30.43 H new ATOM 0 HA LYS A 2 -6.070 4.102 -1.280 1.00 0.03 H new ATOM 0 HB2 LYS A 2 -6.957 6.416 0.200 1.00 45.55 H new ATOM 0 HB3 LYS A 2 -5.992 6.964 -1.157 1.00 45.55 H new ATOM 0 HG2 LYS A 2 -7.532 6.299 -2.704 1.00 10.43 H new ATOM 0 HG3 LYS A 2 -7.959 4.846 -1.823 1.00 10.43 H new ATOM 0 HD2 LYS A 2 -9.742 5.847 -0.866 1.00 12.13 H new ATOM 0 HD3 LYS A 2 -8.771 7.197 -0.313 1.00 12.13 H new ATOM 0 HE2 LYS A 2 -9.220 8.486 -2.191 1.00 41.35 H new ATOM 0 HE3 LYS A 2 -9.426 7.095 -3.237 1.00 41.35 H new ATOM 0 HZ1 LYS A 2 -11.527 8.197 -2.823 1.00 2.04 H new ATOM 0 HZ2 LYS A 2 -11.552 6.633 -2.161 1.00 2.04 H new ATOM 0 HZ3 LYS A 2 -11.353 7.981 -1.147 1.00 2.04 H new ATOM 45 N LEU A 3 -4.022 5.128 -2.388 1.00 41.53 N ATOM 46 CA LEU A 3 -2.706 5.425 -2.944 1.00 22.33 C ATOM 47 C LEU A 3 -2.722 6.744 -3.709 1.00 72.23 C ATOM 48 O LEU A 3 -3.693 7.498 -3.646 1.00 73.31 O ATOM 49 CB LEU A 3 -2.253 4.292 -3.867 1.00 32.24 C ATOM 50 CG LEU A 3 -2.912 4.246 -5.246 1.00 32.34 C ATOM 51 CD1 LEU A 3 -1.870 4.413 -6.341 1.00 34.12 C ATOM 52 CD2 LEU A 3 -3.676 2.943 -5.428 1.00 73.53 C ATOM 0 H LEU A 3 -4.714 4.835 -3.077 1.00 41.53 H new ATOM 0 HA LEU A 3 -2.002 5.515 -2.117 1.00 22.33 H new ATOM 0 HB2 LEU A 3 -1.175 4.371 -4.004 1.00 32.24 H new ATOM 0 HB3 LEU A 3 -2.442 3.343 -3.364 1.00 32.24 H new ATOM 0 HG LEU A 3 -3.620 5.072 -5.318 1.00 32.34 H new ATOM 0 HD11 LEU A 3 -2.357 4.378 -7.315 1.00 34.12 H new ATOM 0 HD12 LEU A 3 -1.367 5.373 -6.221 1.00 34.12 H new ATOM 0 HD13 LEU A 3 -1.138 3.609 -6.272 1.00 34.12 H new ATOM 0 HD21 LEU A 3 -4.139 2.927 -6.415 1.00 73.53 H new ATOM 0 HD22 LEU A 3 -2.988 2.102 -5.336 1.00 73.53 H new ATOM 0 HD23 LEU A 3 -4.449 2.865 -4.664 1.00 73.53 H new ATOM 64 N SER A 4 -1.641 7.015 -4.434 1.00 14.12 N ATOM 65 CA SER A 4 -1.531 8.244 -5.211 1.00 3.00 C ATOM 66 C SER A 4 -1.536 9.466 -4.298 1.00 53.40 C ATOM 67 O SER A 4 -2.595 9.953 -3.901 1.00 34.23 O ATOM 68 CB SER A 4 -2.678 8.340 -6.218 1.00 51.53 C ATOM 69 OG SER A 4 -2.820 7.133 -6.947 1.00 43.41 O ATOM 0 H SER A 4 -0.830 6.400 -4.499 1.00 14.12 H new ATOM 0 HA SER A 4 -0.585 8.220 -5.751 1.00 3.00 H new ATOM 0 HB2 SER A 4 -3.608 8.564 -5.695 1.00 51.53 H new ATOM 0 HB3 SER A 4 -2.493 9.165 -6.906 1.00 51.53 H new ATOM 0 HG SER A 4 -3.561 7.220 -7.583 1.00 43.41 H new ATOM 75 N ILE A 5 -0.346 9.957 -3.970 1.00 0.22 N ATOM 76 CA ILE A 5 -0.213 11.123 -3.105 1.00 60.10 C ATOM 77 C ILE A 5 -0.708 10.821 -1.695 1.00 21.53 C ATOM 78 O ILE A 5 -0.880 11.726 -0.878 1.00 51.14 O ATOM 79 CB ILE A 5 -0.991 12.329 -3.662 1.00 54.35 C ATOM 80 CG1 ILE A 5 -0.829 12.411 -5.182 1.00 21.13 C ATOM 81 CG2 ILE A 5 -0.517 13.616 -3.004 1.00 31.03 C ATOM 82 CD1 ILE A 5 0.612 12.504 -5.631 1.00 65.21 C ATOM 0 H ILE A 5 0.540 9.566 -4.290 1.00 0.22 H new ATOM 0 HA ILE A 5 0.848 11.370 -3.070 1.00 60.10 H new ATOM 0 HB ILE A 5 -2.049 12.196 -3.434 1.00 54.35 H new ATOM 0 HG12 ILE A 5 -1.287 11.532 -5.636 1.00 21.13 H new ATOM 0 HG13 ILE A 5 -1.373 13.280 -5.551 1.00 21.13 H new ATOM 0 HG21 ILE A 5 -1.077 14.459 -3.409 1.00 31.03 H new ATOM 0 HG22 ILE A 5 -0.679 13.556 -1.928 1.00 31.03 H new ATOM 0 HG23 ILE A 5 0.545 13.757 -3.203 1.00 31.03 H new ATOM 0 HD11 ILE A 5 0.651 12.559 -6.719 1.00 65.21 H new ATOM 0 HD12 ILE A 5 1.069 13.398 -5.206 1.00 65.21 H new ATOM 0 HD13 ILE A 5 1.156 11.622 -5.292 1.00 65.21 H new ATOM 94 N TYR A 6 -0.933 9.542 -1.414 1.00 72.24 N ATOM 95 CA TYR A 6 -1.409 9.119 -0.103 1.00 1.35 C ATOM 96 C TYR A 6 -0.728 7.825 0.333 1.00 1.52 C ATOM 97 O TYR A 6 -1.187 7.149 1.253 1.00 54.23 O ATOM 98 CB TYR A 6 -2.926 8.928 -0.124 1.00 73.44 C ATOM 99 CG TYR A 6 -3.543 8.824 1.252 1.00 75.10 C ATOM 100 CD1 TYR A 6 -3.190 9.710 2.262 1.00 44.42 C ATOM 101 CD2 TYR A 6 -4.479 7.839 1.543 1.00 14.31 C ATOM 102 CE1 TYR A 6 -3.750 9.619 3.521 1.00 13.22 C ATOM 103 CE2 TYR A 6 -5.046 7.742 2.799 1.00 73.50 C ATOM 104 CZ TYR A 6 -4.678 8.634 3.785 1.00 74.54 C ATOM 105 OH TYR A 6 -5.240 8.539 5.037 1.00 22.54 O ATOM 0 H TYR A 6 -0.793 8.780 -2.078 1.00 72.24 H new ATOM 0 HA TYR A 6 -1.158 9.900 0.615 1.00 1.35 H new ATOM 0 HB2 TYR A 6 -3.382 9.764 -0.655 1.00 73.44 H new ATOM 0 HB3 TYR A 6 -3.162 8.026 -0.688 1.00 73.44 H new ATOM 0 HD1 TYR A 6 -2.465 10.484 2.059 1.00 44.42 H new ATOM 0 HD2 TYR A 6 -4.768 7.138 0.774 1.00 14.31 H new ATOM 0 HE1 TYR A 6 -3.463 10.316 4.295 1.00 13.22 H new ATOM 0 HE2 TYR A 6 -5.774 6.972 3.008 1.00 73.50 H new ATOM 0 HH TYR A 6 -5.875 7.792 5.055 1.00 22.54 H new ATOM 115 N GLU A 7 0.371 7.489 -0.335 1.00 3.04 N ATOM 116 CA GLU A 7 1.116 6.276 -0.017 1.00 3.42 C ATOM 117 C GLU A 7 2.317 6.116 -0.945 1.00 51.51 C ATOM 118 O GLU A 7 3.357 5.591 -0.547 1.00 74.34 O ATOM 119 CB GLU A 7 0.208 5.050 -0.124 1.00 54.14 C ATOM 120 CG GLU A 7 -0.155 4.441 1.220 1.00 44.13 C ATOM 121 CD GLU A 7 -1.599 3.984 1.283 1.00 51.20 C ATOM 122 OE1 GLU A 7 -2.012 3.198 0.406 1.00 72.34 O ATOM 123 OE2 GLU A 7 -2.316 4.414 2.211 1.00 73.40 O ATOM 0 H GLU A 7 0.765 8.039 -1.099 1.00 3.04 H new ATOM 0 HA GLU A 7 1.479 6.362 1.007 1.00 3.42 H new ATOM 0 HB2 GLU A 7 -0.707 5.331 -0.645 1.00 54.14 H new ATOM 0 HB3 GLU A 7 0.703 4.294 -0.734 1.00 54.14 H new ATOM 0 HG2 GLU A 7 0.500 3.592 1.419 1.00 44.13 H new ATOM 0 HG3 GLU A 7 0.025 5.173 2.007 1.00 44.13 H new ATOM 130 N ARG A 8 2.165 6.573 -2.184 1.00 14.43 N ATOM 131 CA ARG A 8 3.235 6.480 -3.170 1.00 34.35 C ATOM 132 C ARG A 8 4.351 7.472 -2.856 1.00 20.40 C ATOM 133 O ARG A 8 5.491 7.295 -3.285 1.00 43.11 O ATOM 134 CB ARG A 8 2.687 6.739 -4.574 1.00 41.12 C ATOM 135 CG ARG A 8 3.736 6.623 -5.668 1.00 2.21 C ATOM 136 CD ARG A 8 3.355 5.569 -6.696 1.00 3.32 C ATOM 137 NE ARG A 8 4.219 5.615 -7.873 1.00 0.15 N ATOM 138 CZ ARG A 8 4.226 4.680 -8.816 1.00 25.45 C ATOM 139 NH1 ARG A 8 3.420 3.631 -8.720 1.00 43.34 N ATOM 140 NH2 ARG A 8 5.041 4.792 -9.857 1.00 23.12 N ATOM 0 H ARG A 8 1.311 7.011 -2.529 1.00 14.43 H new ATOM 0 HA ARG A 8 3.647 5.472 -3.129 1.00 34.35 H new ATOM 0 HB2 ARG A 8 1.883 6.032 -4.777 1.00 41.12 H new ATOM 0 HB3 ARG A 8 2.250 7.737 -4.606 1.00 41.12 H new ATOM 0 HG2 ARG A 8 3.857 7.587 -6.162 1.00 2.21 H new ATOM 0 HG3 ARG A 8 4.699 6.369 -5.225 1.00 2.21 H new ATOM 0 HD2 ARG A 8 3.415 4.580 -6.241 1.00 3.32 H new ATOM 0 HD3 ARG A 8 2.319 5.718 -7.001 1.00 3.32 H new ATOM 0 HE ARG A 8 4.851 6.409 -7.976 1.00 0.15 H new ATOM 0 HH11 ARG A 8 2.793 3.541 -7.921 1.00 43.34 H new ATOM 0 HH12 ARG A 8 3.427 2.914 -9.446 1.00 43.34 H new ATOM 0 HH21 ARG A 8 5.663 5.597 -9.933 1.00 23.12 H new ATOM 0 HH22 ARG A 8 5.046 4.073 -10.581 1.00 23.12 H new ATOM 154 N VAL A 9 4.014 8.516 -2.105 1.00 65.41 N ATOM 155 CA VAL A 9 4.988 9.535 -1.733 1.00 51.55 C ATOM 156 C VAL A 9 5.722 9.154 -0.453 1.00 31.11 C ATOM 157 O VAL A 9 6.781 9.700 -0.146 1.00 41.13 O ATOM 158 CB VAL A 9 4.316 10.908 -1.538 1.00 22.32 C ATOM 159 CG1 VAL A 9 5.340 11.947 -1.108 1.00 41.20 C ATOM 160 CG2 VAL A 9 3.608 11.340 -2.813 1.00 12.34 C ATOM 0 H VAL A 9 3.074 8.678 -1.743 1.00 65.41 H new ATOM 0 HA VAL A 9 5.704 9.602 -2.552 1.00 51.55 H new ATOM 0 HB VAL A 9 3.570 10.820 -0.748 1.00 22.32 H new ATOM 0 HG11 VAL A 9 4.847 12.910 -0.975 1.00 41.20 H new ATOM 0 HG12 VAL A 9 5.797 11.640 -0.167 1.00 41.20 H new ATOM 0 HG13 VAL A 9 6.111 12.036 -1.873 1.00 41.20 H new ATOM 0 HG21 VAL A 9 3.139 12.312 -2.657 1.00 12.34 H new ATOM 0 HG22 VAL A 9 4.332 11.412 -3.625 1.00 12.34 H new ATOM 0 HG23 VAL A 9 2.845 10.606 -3.072 1.00 12.34 H new ATOM 170 N ALA A 10 5.151 8.212 0.291 1.00 4.13 N ATOM 171 CA ALA A 10 5.753 7.755 1.538 1.00 53.10 C ATOM 172 C ALA A 10 6.399 6.385 1.366 1.00 60.32 C ATOM 173 O ALA A 10 7.300 6.013 2.119 1.00 32.51 O ATOM 174 CB ALA A 10 4.708 7.713 2.643 1.00 21.04 C ATOM 0 H ALA A 10 4.273 7.751 0.052 1.00 4.13 H new ATOM 0 HA ALA A 10 6.534 8.463 1.817 1.00 53.10 H new ATOM 0 HB1 ALA A 10 5.171 7.370 3.568 1.00 21.04 H new ATOM 0 HB2 ALA A 10 4.295 8.711 2.792 1.00 21.04 H new ATOM 0 HB3 ALA A 10 3.908 7.028 2.362 1.00 21.04 H new ATOM 180 N LEU A 11 5.934 5.637 0.371 1.00 52.31 N ATOM 181 CA LEU A 11 6.466 4.306 0.100 1.00 5.50 C ATOM 182 C LEU A 11 7.690 4.384 -0.808 1.00 31.04 C ATOM 183 O LEU A 11 8.520 3.475 -0.827 1.00 71.23 O ATOM 184 CB LEU A 11 5.393 3.428 -0.545 1.00 64.22 C ATOM 185 CG LEU A 11 4.323 2.874 0.397 1.00 45.34 C ATOM 186 CD1 LEU A 11 3.294 2.069 -0.380 1.00 72.51 C ATOM 187 CD2 LEU A 11 4.960 2.022 1.485 1.00 41.13 C ATOM 0 H LEU A 11 5.189 5.930 -0.262 1.00 52.31 H new ATOM 0 HA LEU A 11 6.768 3.862 1.048 1.00 5.50 H new ATOM 0 HB2 LEU A 11 4.898 4.008 -1.324 1.00 64.22 H new ATOM 0 HB3 LEU A 11 5.886 2.589 -1.036 1.00 64.22 H new ATOM 0 HG LEU A 11 3.814 3.713 0.872 1.00 45.34 H new ATOM 0 HD11 LEU A 11 2.541 1.683 0.306 1.00 72.51 H new ATOM 0 HD12 LEU A 11 2.815 2.709 -1.121 1.00 72.51 H new ATOM 0 HD13 LEU A 11 3.787 1.237 -0.883 1.00 72.51 H new ATOM 0 HD21 LEU A 11 4.184 1.636 2.146 1.00 41.13 H new ATOM 0 HD22 LEU A 11 5.495 1.189 1.029 1.00 41.13 H new ATOM 0 HD23 LEU A 11 5.658 2.630 2.061 1.00 41.13 H new ATOM 199 N PHE A 12 7.796 5.477 -1.557 1.00 22.53 N ATOM 200 CA PHE A 12 8.919 5.674 -2.466 1.00 22.22 C ATOM 201 C PHE A 12 10.021 6.493 -1.800 1.00 31.12 C ATOM 202 O PHE A 12 11.192 6.389 -2.162 1.00 10.11 O ATOM 203 CB PHE A 12 8.451 6.372 -3.744 1.00 61.14 C ATOM 204 CG PHE A 12 7.736 5.459 -4.699 1.00 20.33 C ATOM 205 CD1 PHE A 12 6.572 4.811 -4.318 1.00 31.05 C ATOM 206 CD2 PHE A 12 8.227 5.248 -5.977 1.00 5.41 C ATOM 207 CE1 PHE A 12 5.913 3.970 -5.193 1.00 75.55 C ATOM 208 CE2 PHE A 12 7.572 4.408 -6.857 1.00 41.34 C ATOM 209 CZ PHE A 12 6.412 3.769 -6.465 1.00 65.13 C ATOM 0 H PHE A 12 7.118 6.239 -1.552 1.00 22.53 H new ATOM 0 HA PHE A 12 9.323 4.695 -2.722 1.00 22.22 H new ATOM 0 HB2 PHE A 12 7.789 7.196 -3.477 1.00 61.14 H new ATOM 0 HB3 PHE A 12 9.314 6.807 -4.248 1.00 61.14 H new ATOM 0 HD1 PHE A 12 6.176 4.965 -3.325 1.00 31.05 H new ATOM 0 HD2 PHE A 12 9.133 5.746 -6.289 1.00 5.41 H new ATOM 0 HE1 PHE A 12 5.008 3.470 -4.883 1.00 75.55 H new ATOM 0 HE2 PHE A 12 7.967 4.251 -7.850 1.00 41.34 H new ATOM 0 HZ PHE A 12 5.896 3.114 -7.151 1.00 65.13 H new ATOM 219 N GLY A 13 9.635 7.309 -0.823 1.00 64.21 N ATOM 220 CA GLY A 13 10.601 8.135 -0.122 1.00 60.30 C ATOM 221 C GLY A 13 11.198 7.433 1.082 1.00 43.43 C ATOM 222 O GLY A 13 12.151 7.925 1.686 1.00 3.03 O ATOM 0 H GLY A 13 8.671 7.413 -0.505 1.00 64.21 H new ATOM 0 HA2 GLY A 13 11.400 8.416 -0.808 1.00 60.30 H new ATOM 0 HA3 GLY A 13 10.119 9.058 0.201 1.00 60.30 H new ATOM 226 N VAL A 14 10.636 6.281 1.433 1.00 61.04 N ATOM 227 CA VAL A 14 11.119 5.511 2.573 1.00 74.23 C ATOM 228 C VAL A 14 11.687 4.168 2.128 1.00 71.12 C ATOM 229 O VAL A 14 12.462 3.539 2.850 1.00 12.30 O ATOM 230 CB VAL A 14 9.997 5.266 3.600 1.00 42.41 C ATOM 231 CG1 VAL A 14 10.526 4.483 4.792 1.00 41.13 C ATOM 232 CG2 VAL A 14 9.388 6.587 4.047 1.00 31.40 C ATOM 0 H VAL A 14 9.846 5.860 0.944 1.00 61.04 H new ATOM 0 HA VAL A 14 11.908 6.099 3.041 1.00 74.23 H new ATOM 0 HB VAL A 14 9.215 4.673 3.125 1.00 42.41 H new ATOM 0 HG11 VAL A 14 9.720 4.319 5.507 1.00 41.13 H new ATOM 0 HG12 VAL A 14 10.911 3.521 4.453 1.00 41.13 H new ATOM 0 HG13 VAL A 14 11.327 5.046 5.271 1.00 41.13 H new ATOM 0 HG21 VAL A 14 8.597 6.396 4.772 1.00 31.40 H new ATOM 0 HG22 VAL A 14 10.159 7.206 4.505 1.00 31.40 H new ATOM 0 HG23 VAL A 14 8.971 7.106 3.184 1.00 31.40 H new ATOM 242 N LEU A 15 11.298 3.733 0.934 1.00 15.35 N ATOM 243 CA LEU A 15 11.769 2.464 0.391 1.00 34.15 C ATOM 244 C LEU A 15 12.701 2.691 -0.794 1.00 50.31 C ATOM 245 O LEU A 15 13.510 1.830 -1.135 1.00 22.52 O ATOM 246 CB LEU A 15 10.582 1.598 -0.037 1.00 4.14 C ATOM 247 CG LEU A 15 10.691 0.106 0.280 1.00 4.23 C ATOM 248 CD1 LEU A 15 11.886 -0.506 -0.435 1.00 1.53 C ATOM 249 CD2 LEU A 15 10.797 -0.114 1.782 1.00 15.44 C ATOM 0 H LEU A 15 10.658 4.241 0.324 1.00 15.35 H new ATOM 0 HA LEU A 15 12.325 1.947 1.173 1.00 34.15 H new ATOM 0 HB2 LEU A 15 9.683 1.986 0.442 1.00 4.14 H new ATOM 0 HB3 LEU A 15 10.444 1.711 -1.112 1.00 4.14 H new ATOM 0 HG LEU A 15 9.787 -0.388 -0.077 1.00 4.23 H new ATOM 0 HD11 LEU A 15 11.947 -1.568 -0.197 1.00 1.53 H new ATOM 0 HD12 LEU A 15 11.769 -0.381 -1.511 1.00 1.53 H new ATOM 0 HD13 LEU A 15 12.799 -0.008 -0.109 1.00 1.53 H new ATOM 0 HD21 LEU A 15 10.874 -1.181 1.989 1.00 15.44 H new ATOM 0 HD22 LEU A 15 11.683 0.394 2.162 1.00 15.44 H new ATOM 0 HD23 LEU A 15 9.910 0.288 2.272 1.00 15.44 H new ATOM 261 N GLY A 16 12.583 3.859 -1.418 1.00 54.43 N ATOM 262 CA GLY A 16 13.422 4.180 -2.558 1.00 2.24 C ATOM 263 C GLY A 16 14.333 5.362 -2.292 1.00 51.41 C ATOM 264 O GLY A 16 14.852 5.976 -3.224 1.00 13.41 O ATOM 0 H GLY A 16 11.921 4.589 -1.154 1.00 54.43 H new ATOM 0 HA2 GLY A 16 14.026 3.311 -2.817 1.00 2.24 H new ATOM 0 HA3 GLY A 16 12.791 4.398 -3.420 1.00 2.24 H new ATOM 268 N ALA A 17 14.527 5.683 -1.017 1.00 53.51 N ATOM 269 CA ALA A 17 15.381 6.800 -0.632 1.00 20.22 C ATOM 270 C ALA A 17 16.532 6.331 0.252 1.00 32.11 C ATOM 271 O ALA A 17 17.626 6.892 0.212 1.00 0.54 O ATOM 272 CB ALA A 17 14.565 7.867 0.083 1.00 70.22 C ATOM 0 H ALA A 17 14.104 5.185 -0.233 1.00 53.51 H new ATOM 0 HA ALA A 17 15.805 7.230 -1.539 1.00 20.22 H new ATOM 0 HB1 ALA A 17 15.216 8.695 0.365 1.00 70.22 H new ATOM 0 HB2 ALA A 17 13.781 8.231 -0.581 1.00 70.22 H new ATOM 0 HB3 ALA A 17 14.113 7.440 0.978 1.00 70.22 H new ATOM 278 N ALA A 18 16.277 5.299 1.050 1.00 74.24 N ATOM 279 CA ALA A 18 17.292 4.754 1.942 1.00 31.13 C ATOM 280 C ALA A 18 17.864 3.451 1.393 1.00 13.32 C ATOM 281 O ALA A 18 18.823 2.903 1.939 1.00 53.53 O ATOM 282 CB ALA A 18 16.710 4.533 3.331 1.00 44.41 C ATOM 0 H ALA A 18 15.376 4.824 1.097 1.00 74.24 H new ATOM 0 HA ALA A 18 18.105 5.477 2.011 1.00 31.13 H new ATOM 0 HB1 ALA A 18 17.479 4.126 3.987 1.00 44.41 H new ATOM 0 HB2 ALA A 18 16.356 5.483 3.733 1.00 44.41 H new ATOM 0 HB3 ALA A 18 15.877 3.832 3.269 1.00 44.41 H new ATOM 288 N LEU A 19 17.270 2.959 0.312 1.00 55.33 N ATOM 289 CA LEU A 19 17.720 1.719 -0.311 1.00 54.54 C ATOM 290 C LEU A 19 18.236 1.976 -1.723 1.00 65.04 C ATOM 291 O LEU A 19 18.509 1.039 -2.475 1.00 11.32 O ATOM 292 CB LEU A 19 16.578 0.702 -0.351 1.00 23.22 C ATOM 293 CG LEU A 19 16.898 -0.687 0.202 1.00 64.50 C ATOM 294 CD1 LEU A 19 15.769 -1.180 1.094 1.00 62.44 C ATOM 295 CD2 LEU A 19 17.150 -1.668 -0.934 1.00 25.32 C ATOM 0 H LEU A 19 16.475 3.400 -0.152 1.00 55.33 H new ATOM 0 HA LEU A 19 18.537 1.316 0.287 1.00 54.54 H new ATOM 0 HB2 LEU A 19 15.736 1.109 0.209 1.00 23.22 H new ATOM 0 HB3 LEU A 19 16.251 0.593 -1.385 1.00 23.22 H new ATOM 0 HG LEU A 19 17.804 -0.618 0.804 1.00 64.50 H new ATOM 0 HD11 LEU A 19 16.015 -2.170 1.478 1.00 62.44 H new ATOM 0 HD12 LEU A 19 15.636 -0.490 1.927 1.00 62.44 H new ATOM 0 HD13 LEU A 19 14.846 -1.234 0.517 1.00 62.44 H new ATOM 0 HD21 LEU A 19 17.376 -2.651 -0.522 1.00 25.32 H new ATOM 0 HD22 LEU A 19 16.262 -1.733 -1.562 1.00 25.32 H new ATOM 0 HD23 LEU A 19 17.993 -1.323 -1.533 1.00 25.32 H new ATOM 307 N ILE A 20 18.371 3.250 -2.076 1.00 72.13 N ATOM 308 CA ILE A 20 18.858 3.629 -3.397 1.00 23.04 C ATOM 309 C ILE A 20 20.204 4.340 -3.302 1.00 52.35 C ATOM 310 O ILE A 20 20.586 5.089 -4.201 1.00 24.41 O ATOM 311 CB ILE A 20 17.856 4.544 -4.125 1.00 64.03 C ATOM 312 CG1 ILE A 20 18.158 4.575 -5.625 1.00 70.30 C ATOM 313 CG2 ILE A 20 17.900 5.948 -3.542 1.00 3.32 C ATOM 314 CD1 ILE A 20 16.973 4.986 -6.471 1.00 65.12 C ATOM 0 H ILE A 20 18.150 4.037 -1.466 1.00 72.13 H new ATOM 0 HA ILE A 20 18.976 2.708 -3.967 1.00 23.04 H new ATOM 0 HB ILE A 20 16.852 4.144 -3.983 1.00 64.03 H new ATOM 0 HG12 ILE A 20 18.981 5.265 -5.808 1.00 70.30 H new ATOM 0 HG13 ILE A 20 18.494 3.587 -5.940 1.00 70.30 H new ATOM 0 HG21 ILE A 20 17.186 6.583 -4.067 1.00 3.32 H new ATOM 0 HG22 ILE A 20 17.642 5.911 -2.484 1.00 3.32 H new ATOM 0 HG23 ILE A 20 18.903 6.358 -3.657 1.00 3.32 H new ATOM 0 HD11 ILE A 20 17.259 4.986 -7.523 1.00 65.12 H new ATOM 0 HD12 ILE A 20 16.155 4.282 -6.318 1.00 65.12 H new ATOM 0 HD13 ILE A 20 16.650 5.986 -6.183 1.00 65.12 H new ATOM 326 N GLY A 21 20.919 4.100 -2.208 1.00 21.33 N ATOM 327 CA GLY A 21 22.216 4.723 -2.017 1.00 15.53 C ATOM 328 C GLY A 21 23.275 3.734 -1.573 1.00 11.54 C ATOM 329 O GLY A 21 24.354 3.664 -2.161 1.00 14.32 O ATOM 0 H GLY A 21 20.623 3.485 -1.450 1.00 21.33 H new ATOM 0 HA2 GLY A 21 22.530 5.193 -2.949 1.00 15.53 H new ATOM 0 HA3 GLY A 21 22.129 5.515 -1.274 1.00 15.53 H new ATOM 333 N ALA A 22 22.968 2.969 -0.530 1.00 40.14 N ATOM 334 CA ALA A 22 23.902 1.979 -0.008 1.00 51.31 C ATOM 335 C ALA A 22 23.513 0.572 -0.448 1.00 44.04 C ATOM 336 O ALA A 22 23.841 -0.410 0.219 1.00 15.42 O ATOM 337 CB ALA A 22 23.964 2.061 1.510 1.00 54.41 C ATOM 0 H ALA A 22 22.080 3.016 -0.030 1.00 40.14 H new ATOM 0 HA ALA A 22 24.890 2.198 -0.413 1.00 51.31 H new ATOM 0 HB1 ALA A 22 24.665 1.316 1.886 1.00 54.41 H new ATOM 0 HB2 ALA A 22 24.297 3.055 1.807 1.00 54.41 H new ATOM 0 HB3 ALA A 22 22.974 1.870 1.925 1.00 54.41 H new ATOM 343 N ILE A 23 22.814 0.481 -1.574 1.00 51.44 N ATOM 344 CA ILE A 23 22.382 -0.806 -2.103 1.00 34.40 C ATOM 345 C ILE A 23 22.621 -0.892 -3.607 1.00 14.43 C ATOM 346 O ILE A 23 23.476 -1.646 -4.068 1.00 24.24 O ATOM 347 CB ILE A 23 20.890 -1.060 -1.816 1.00 71.54 C ATOM 348 CG1 ILE A 23 20.577 -0.785 -0.344 1.00 71.51 C ATOM 349 CG2 ILE A 23 20.515 -2.488 -2.185 1.00 63.15 C ATOM 350 CD1 ILE A 23 21.286 -1.722 0.609 1.00 14.14 C ATOM 0 H ILE A 23 22.535 1.284 -2.138 1.00 51.44 H new ATOM 0 HA ILE A 23 22.976 -1.569 -1.600 1.00 34.40 H new ATOM 0 HB ILE A 23 20.297 -0.380 -2.427 1.00 71.54 H new ATOM 0 HG12 ILE A 23 20.857 0.242 -0.107 1.00 71.51 H new ATOM 0 HG13 ILE A 23 19.501 -0.866 -0.188 1.00 71.51 H new ATOM 0 HG21 ILE A 23 19.458 -2.652 -1.976 1.00 63.15 H new ATOM 0 HG22 ILE A 23 20.705 -2.652 -3.246 1.00 63.15 H new ATOM 0 HG23 ILE A 23 21.113 -3.185 -1.597 1.00 63.15 H new ATOM 0 HD11 ILE A 23 21.018 -1.469 1.635 1.00 14.14 H new ATOM 0 HD12 ILE A 23 20.988 -2.749 0.399 1.00 14.14 H new ATOM 0 HD13 ILE A 23 22.364 -1.624 0.481 1.00 14.14 H new ATOM 362 N ALA A 24 21.859 -0.111 -4.366 1.00 61.14 N ATOM 363 CA ALA A 24 21.991 -0.095 -5.818 1.00 75.20 C ATOM 364 C ALA A 24 21.600 1.263 -6.390 1.00 12.42 C ATOM 365 O ALA A 24 20.592 1.406 -7.082 1.00 34.10 O ATOM 366 CB ALA A 24 21.140 -1.195 -6.437 1.00 3.21 C ATOM 0 H ALA A 24 21.145 0.518 -4.000 1.00 61.14 H new ATOM 0 HA ALA A 24 23.037 -0.276 -6.065 1.00 75.20 H new ATOM 0 HB1 ALA A 24 21.248 -1.172 -7.521 1.00 3.21 H new ATOM 0 HB2 ALA A 24 21.468 -2.164 -6.060 1.00 3.21 H new ATOM 0 HB3 ALA A 24 20.094 -1.038 -6.173 1.00 3.21 H new ATOM 372 N PRO A 25 22.415 2.287 -6.095 1.00 13.15 N ATOM 373 CA PRO A 25 22.174 3.653 -6.570 1.00 30.25 C ATOM 374 C PRO A 25 22.386 3.790 -8.073 1.00 65.53 C ATOM 375 O PRO A 25 23.455 3.464 -8.592 1.00 54.32 O ATOM 376 CB PRO A 25 23.210 4.482 -5.806 1.00 34.34 C ATOM 377 CG PRO A 25 24.302 3.521 -5.485 1.00 32.24 C ATOM 378 CD PRO A 25 23.634 2.190 -5.275 1.00 21.13 C ATOM 0 HA PRO A 25 21.145 3.968 -6.399 1.00 30.25 H new ATOM 0 HB2 PRO A 25 23.577 5.311 -6.411 1.00 34.34 H new ATOM 0 HB3 PRO A 25 22.783 4.913 -4.900 1.00 34.34 H new ATOM 0 HG2 PRO A 25 25.028 3.470 -6.297 1.00 32.24 H new ATOM 0 HG3 PRO A 25 24.844 3.831 -4.592 1.00 32.24 H new ATOM 0 HD2 PRO A 25 24.270 1.366 -5.597 1.00 21.13 H new ATOM 0 HD3 PRO A 25 23.399 2.020 -4.224 1.00 21.13 H new ATOM 386 N LYS A 26 21.363 4.273 -8.769 1.00 41.12 N ATOM 387 CA LYS A 26 21.437 4.455 -10.214 1.00 25.00 C ATOM 388 C LYS A 26 22.474 5.514 -10.576 1.00 61.44 C ATOM 389 O LYS A 26 22.891 5.620 -11.730 1.00 50.10 O ATOM 390 CB LYS A 26 20.069 4.855 -10.769 1.00 73.05 C ATOM 391 CG LYS A 26 19.459 3.814 -11.693 1.00 2.33 C ATOM 392 CD LYS A 26 18.587 4.457 -12.759 1.00 24.44 C ATOM 393 CE LYS A 26 17.131 4.520 -12.324 1.00 2.01 C ATOM 394 NZ LYS A 26 16.210 4.645 -13.487 1.00 60.23 N ATOM 0 H LYS A 26 20.471 4.546 -8.355 1.00 41.12 H new ATOM 0 HA LYS A 26 21.740 3.507 -10.660 1.00 25.00 H new ATOM 0 HB2 LYS A 26 19.387 5.035 -9.938 1.00 73.05 H new ATOM 0 HB3 LYS A 26 20.167 5.796 -11.310 1.00 73.05 H new ATOM 0 HG2 LYS A 26 20.253 3.239 -12.169 1.00 2.33 H new ATOM 0 HG3 LYS A 26 18.864 3.112 -11.109 1.00 2.33 H new ATOM 0 HD2 LYS A 26 18.949 5.463 -12.969 1.00 24.44 H new ATOM 0 HD3 LYS A 26 18.667 3.890 -13.687 1.00 24.44 H new ATOM 0 HE2 LYS A 26 16.882 3.622 -11.758 1.00 2.01 H new ATOM 0 HE3 LYS A 26 16.988 5.368 -11.655 1.00 2.01 H new ATOM 0 HZ1 LYS A 26 15.227 4.685 -13.149 1.00 60.23 H new ATOM 0 HZ2 LYS A 26 16.431 5.515 -14.013 1.00 60.23 H new ATOM 0 HZ3 LYS A 26 16.328 3.823 -14.113 1.00 60.23 H new ATOM 408 N LYS A 27 22.888 6.294 -9.584 1.00 11.11 N ATOM 409 CA LYS A 27 23.878 7.343 -9.797 1.00 1.03 C ATOM 410 C LYS A 27 25.116 6.789 -10.495 1.00 51.11 C ATOM 411 O LYS A 27 25.873 6.012 -9.913 1.00 62.14 O ATOM 412 CB LYS A 27 24.274 7.978 -8.462 1.00 31.44 C ATOM 413 CG LYS A 27 23.135 8.712 -7.776 1.00 10.12 C ATOM 414 CD LYS A 27 22.500 7.864 -6.687 1.00 20.13 C ATOM 415 CE LYS A 27 21.777 8.724 -5.661 1.00 23.41 C ATOM 416 NZ LYS A 27 20.597 8.023 -5.083 1.00 41.20 N ATOM 0 H LYS A 27 22.553 6.220 -8.623 1.00 11.11 H new ATOM 0 HA LYS A 27 23.432 8.105 -10.437 1.00 1.03 H new ATOM 0 HB2 LYS A 27 24.647 7.200 -7.796 1.00 31.44 H new ATOM 0 HB3 LYS A 27 25.095 8.675 -8.630 1.00 31.44 H new ATOM 0 HG2 LYS A 27 23.508 9.641 -7.344 1.00 10.12 H new ATOM 0 HG3 LYS A 27 22.380 8.984 -8.513 1.00 10.12 H new ATOM 0 HD2 LYS A 27 21.797 7.162 -7.135 1.00 20.13 H new ATOM 0 HD3 LYS A 27 23.269 7.272 -6.190 1.00 20.13 H new ATOM 0 HE2 LYS A 27 22.467 8.993 -4.861 1.00 23.41 H new ATOM 0 HE3 LYS A 27 21.454 9.654 -6.129 1.00 23.41 H new ATOM 0 HZ1 LYS A 27 20.306 8.499 -4.206 1.00 41.20 H new ATOM 0 HZ2 LYS A 27 19.812 8.044 -5.765 1.00 41.20 H new ATOM 0 HZ3 LYS A 27 20.848 7.036 -4.874 1.00 41.20 H new TER 430 LYS A 27