USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 TYR N :NH3+ 141:sc= 0.00283 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 32:sc= 0.136 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.28 X(o=-0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.123 -0.795 4.337 1.00 0.00 N ATOM 2 CA TYR A 1 -17.266 -0.983 3.169 1.00 0.00 C ATOM 3 C TYR A 1 -15.857 -0.525 3.455 1.00 0.00 C ATOM 4 O TYR A 1 -15.617 0.531 4.049 1.00 0.00 O ATOM 5 CB TYR A 1 -17.800 -0.171 1.953 1.00 0.00 C ATOM 6 CG TYR A 1 -17.140 -0.418 0.591 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.312 -1.523 0.378 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.383 0.473 -0.462 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.745 -1.742 -0.876 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.820 0.249 -1.714 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.006 -0.861 -1.923 1.00 0.00 C ATOM 12 OH TYR A 1 -15.454 -1.081 -3.153 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.062 -0.469 4.030 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.219 -1.697 4.846 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.699 -0.085 4.968 1.00 0.00 H new ATOM 0 HA TYR A 1 -17.271 -2.048 2.937 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.866 -0.378 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.701 0.889 2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.111 -2.209 1.187 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -18.010 1.337 -0.301 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.103 -2.595 -1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.014 0.936 -2.524 1.00 0.00 H new ATOM 0 HH TYR A 1 -15.738 -0.374 -3.770 1.00 0.00 H new ATOM 24 N SER A 2 -14.892 -1.319 3.028 1.00 0.00 N ATOM 25 CA SER A 2 -13.482 -1.020 3.263 1.00 0.00 C ATOM 26 C SER A 2 -12.659 -1.286 2.025 1.00 0.00 C ATOM 27 O SER A 2 -12.617 -2.399 1.493 1.00 0.00 O ATOM 28 CB SER A 2 -12.946 -1.808 4.484 1.00 0.00 C ATOM 29 OG SER A 2 -13.041 -3.227 4.319 1.00 0.00 O ATOM 0 H SER A 2 -15.056 -2.184 2.512 1.00 0.00 H new ATOM 0 HA SER A 2 -13.393 0.042 3.493 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.904 -1.537 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.503 -1.513 5.373 1.00 0.00 H new ATOM 0 HG SER A 2 -12.942 -3.453 3.371 1.00 0.00 H new ATOM 35 N ASP A 3 -11.982 -0.258 1.549 1.00 0.00 N ATOM 36 CA ASP A 3 -11.053 -0.391 0.426 1.00 0.00 C ATOM 37 C ASP A 3 -9.707 0.203 0.780 1.00 0.00 C ATOM 38 O ASP A 3 -8.915 0.681 -0.038 1.00 0.00 O ATOM 39 CB ASP A 3 -11.692 0.211 -0.854 1.00 0.00 C ATOM 40 CG ASP A 3 -10.929 1.225 -1.715 1.00 0.00 C ATOM 41 OD1 ASP A 3 -10.882 2.420 -1.460 1.00 0.00 O ATOM 42 OD2 ASP A 3 -10.332 0.652 -2.806 1.00 0.00 O ATOM 0 H ASP A 3 -12.054 0.689 1.922 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.863 -1.443 0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.956 -0.624 -1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.625 0.687 -0.552 1.00 0.00 H new ATOM 47 N GLU A 4 -9.394 0.146 2.071 1.00 0.00 N ATOM 48 CA GLU A 4 -8.189 0.766 2.617 1.00 0.00 C ATOM 49 C GLU A 4 -7.039 -0.209 2.714 1.00 0.00 C ATOM 50 O GLU A 4 -5.873 0.183 2.854 1.00 0.00 O ATOM 51 CB GLU A 4 -8.540 1.353 4.016 1.00 0.00 C ATOM 52 CG GLU A 4 -9.697 2.403 4.083 1.00 0.00 C ATOM 53 CD GLU A 4 -10.759 2.244 5.175 1.00 0.00 C ATOM 54 OE1 GLU A 4 -11.906 2.652 5.053 1.00 0.00 O ATOM 55 OE2 GLU A 4 -10.306 1.607 6.290 1.00 0.00 O ATOM 0 H GLU A 4 -9.967 -0.330 2.768 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.859 1.557 1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.798 0.524 4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.641 1.815 4.423 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.246 3.388 4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.207 2.398 3.120 1.00 0.00 H new ATOM 63 N LEU A 5 -7.336 -1.493 2.668 1.00 0.00 N ATOM 64 CA LEU A 5 -6.310 -2.533 2.687 1.00 0.00 C ATOM 65 C LEU A 5 -5.559 -2.597 1.378 1.00 0.00 C ATOM 66 O LEU A 5 -4.365 -2.918 1.332 1.00 0.00 O ATOM 67 CB LEU A 5 -6.945 -3.914 3.025 1.00 0.00 C ATOM 68 CG LEU A 5 -6.152 -4.882 3.944 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.113 -5.870 4.622 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.059 -5.657 3.190 1.00 0.00 C ATOM 0 H LEU A 5 -8.290 -1.850 2.616 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.590 -2.278 3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.913 -3.730 3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.138 -4.431 2.085 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.654 -4.269 4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.547 -6.545 5.265 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.837 -5.319 5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.637 -6.448 3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.538 -6.318 3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.515 -6.250 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.349 -4.954 2.755 1.00 0.00 H new ATOM 82 N ARG A 6 -6.246 -2.318 0.286 1.00 0.00 N ATOM 83 CA ARG A 6 -5.623 -2.290 -1.035 1.00 0.00 C ATOM 84 C ARG A 6 -4.738 -1.077 -1.190 1.00 0.00 C ATOM 85 O ARG A 6 -3.740 -1.086 -1.918 1.00 0.00 O ATOM 86 CB ARG A 6 -6.736 -2.325 -2.117 1.00 0.00 C ATOM 87 CG ARG A 6 -7.782 -3.458 -1.939 1.00 0.00 C ATOM 88 CD ARG A 6 -8.173 -4.113 -3.271 1.00 0.00 C ATOM 89 NE ARG A 6 -9.147 -3.227 -3.958 1.00 0.00 N ATOM 90 CZ ARG A 6 -9.892 -3.566 -5.002 1.00 0.00 C ATOM 91 NH1 ARG A 6 -9.871 -4.735 -5.570 1.00 0.00 N ATOM 92 NH2 ARG A 6 -10.688 -2.674 -5.476 1.00 0.00 N ATOM 0 H ARG A 6 -7.244 -2.105 0.283 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.984 -3.165 -1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.255 -1.367 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.268 -2.432 -3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.379 -4.218 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.674 -3.053 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.291 -4.263 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.611 -5.096 -3.097 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.252 -2.279 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.252 -5.464 -5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.474 -4.924 -6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.728 -1.748 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.279 -2.892 -6.278 1.00 0.00 H new ATOM 106 N GLN A 7 -5.103 0.002 -0.521 1.00 0.00 N ATOM 107 CA GLN A 7 -4.267 1.199 -0.480 1.00 0.00 C ATOM 108 C GLN A 7 -3.011 0.940 0.322 1.00 0.00 C ATOM 109 O GLN A 7 -1.937 1.491 0.065 1.00 0.00 O ATOM 110 CB GLN A 7 -5.082 2.363 0.124 1.00 0.00 C ATOM 111 CG GLN A 7 -6.287 2.889 -0.723 1.00 0.00 C ATOM 112 CD GLN A 7 -6.738 4.347 -0.554 1.00 0.00 C ATOM 113 OE1 GLN A 7 -5.937 5.226 -0.281 1.00 0.00 O ATOM 114 NE2 GLN A 7 -8.002 4.659 -0.681 1.00 0.00 N ATOM 0 H GLN A 7 -5.974 0.079 0.004 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.962 1.467 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.461 2.045 1.095 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.403 3.196 0.304 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.039 2.741 -1.774 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.145 2.252 -0.505 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.685 3.937 -0.909 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.304 5.625 -0.552 1.00 0.00 H new ATOM 123 N ARG A 8 -3.139 0.096 1.329 1.00 0.00 N ATOM 124 CA ARG A 8 -2.000 -0.365 2.118 1.00 0.00 C ATOM 125 C ARG A 8 -1.128 -1.304 1.317 1.00 0.00 C ATOM 126 O ARG A 8 0.085 -1.413 1.531 1.00 0.00 O ATOM 127 CB ARG A 8 -2.534 -1.050 3.407 1.00 0.00 C ATOM 128 CG ARG A 8 -2.681 -0.114 4.636 1.00 0.00 C ATOM 129 CD ARG A 8 -3.531 -0.738 5.751 1.00 0.00 C ATOM 130 NE ARG A 8 -3.326 0.050 6.992 1.00 0.00 N ATOM 131 CZ ARG A 8 -2.354 -0.140 7.873 1.00 0.00 C ATOM 132 NH1 ARG A 8 -1.465 -1.085 7.791 1.00 0.00 N ATOM 133 NH2 ARG A 8 -2.291 0.667 8.872 1.00 0.00 N ATOM 0 H ARG A 8 -4.034 -0.292 1.627 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.377 0.486 2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.506 -1.493 3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.863 -1.867 3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.692 0.124 5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.134 0.826 4.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.584 -0.737 5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.244 -1.778 5.910 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.989 0.801 7.183 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.488 -1.741 7.010 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.744 -1.171 8.508 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.974 1.419 8.964 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.558 0.555 9.573 1.00 0.00 H new ATOM 147 N LEU A 9 -1.736 -2.014 0.386 1.00 0.00 N ATOM 148 CA LEU A 9 -1.041 -3.018 -0.417 1.00 0.00 C ATOM 149 C LEU A 9 -0.056 -2.367 -1.358 1.00 0.00 C ATOM 150 O LEU A 9 1.062 -2.843 -1.578 1.00 0.00 O ATOM 151 CB LEU A 9 -2.068 -3.889 -1.197 1.00 0.00 C ATOM 152 CG LEU A 9 -2.394 -5.306 -0.656 1.00 0.00 C ATOM 153 CD1 LEU A 9 -3.905 -5.588 -0.597 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.704 -6.373 -1.517 1.00 0.00 C ATOM 0 H LEU A 9 -2.726 -1.916 0.160 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.478 -3.668 0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.003 -3.331 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.702 -3.999 -2.218 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.016 -5.347 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.073 -6.593 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.385 -4.862 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.329 -5.508 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.940 -7.363 -1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.056 -6.294 -2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.625 -6.220 -1.490 1.00 0.00 H new ATOM 166 N ALA A 10 -0.466 -1.253 -1.937 1.00 0.00 N ATOM 167 CA ALA A 10 0.408 -0.447 -2.785 1.00 0.00 C ATOM 168 C ALA A 10 1.375 0.372 -1.963 1.00 0.00 C ATOM 169 O ALA A 10 2.488 0.691 -2.400 1.00 0.00 O ATOM 170 CB ALA A 10 -0.491 0.421 -3.684 1.00 0.00 C ATOM 0 H ALA A 10 -1.409 -0.879 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 10 1.033 -1.086 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.131 1.038 -4.333 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.125 -0.222 -4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.116 1.063 -3.063 1.00 0.00 H new ATOM 176 N ALA A 11 0.963 0.746 -0.765 1.00 0.00 N ATOM 177 CA ALA A 11 1.763 1.627 0.083 1.00 0.00 C ATOM 178 C ALA A 11 3.159 1.081 0.271 1.00 0.00 C ATOM 179 O ALA A 11 4.144 1.822 0.357 1.00 0.00 O ATOM 180 CB ALA A 11 1.015 1.811 1.416 1.00 0.00 C ATOM 0 H ALA A 11 0.077 0.455 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 11 1.889 2.601 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.592 2.466 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.038 2.256 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.885 0.842 1.897 1.00 0.00 H new ATOM 186 N ARG A 12 3.262 -0.231 0.353 1.00 0.00 N ATOM 187 CA ARG A 12 4.534 -0.898 0.621 1.00 0.00 C ATOM 188 C ARG A 12 5.463 -0.780 -0.564 1.00 0.00 C ATOM 189 O ARG A 12 6.659 -0.498 -0.439 1.00 0.00 O ATOM 190 CB ARG A 12 4.248 -2.385 0.979 1.00 0.00 C ATOM 191 CG ARG A 12 5.489 -3.190 1.441 1.00 0.00 C ATOM 192 CD ARG A 12 5.872 -2.889 2.897 1.00 0.00 C ATOM 193 NE ARG A 12 6.718 -4.007 3.394 1.00 0.00 N ATOM 194 CZ ARG A 12 8.009 -4.173 3.148 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.747 -3.321 2.499 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.563 -5.248 3.585 1.00 0.00 N ATOM 0 H ARG A 12 2.474 -0.868 0.237 1.00 0.00 H new ATOM 0 HA ARG A 12 5.035 -0.418 1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.497 -2.417 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.816 -2.878 0.108 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.288 -4.256 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.332 -2.958 0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.413 -1.945 2.961 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.978 -2.786 3.512 1.00 0.00 H new ATOM 0 HE ARG A 12 6.263 -4.709 3.977 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.336 -2.458 2.142 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.737 -3.516 2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.010 -5.934 4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.555 -5.415 3.417 1.00 0.00 H new ATOM 210 N LEU A 13 4.913 -0.989 -1.747 1.00 0.00 N ATOM 211 CA LEU A 13 5.664 -0.845 -2.991 1.00 0.00 C ATOM 212 C LEU A 13 6.278 0.529 -3.105 1.00 0.00 C ATOM 213 O LEU A 13 7.389 0.710 -3.615 1.00 0.00 O ATOM 214 CB LEU A 13 4.752 -1.146 -4.216 1.00 0.00 C ATOM 215 CG LEU A 13 5.414 -1.720 -5.498 1.00 0.00 C ATOM 216 CD1 LEU A 13 6.604 -2.643 -5.189 1.00 0.00 C ATOM 217 CD2 LEU A 13 4.374 -2.479 -6.334 1.00 0.00 C ATOM 0 H LEU A 13 3.939 -1.262 -1.877 1.00 0.00 H new ATOM 0 HA LEU A 13 6.477 -1.570 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.983 -1.849 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.244 -0.221 -4.489 1.00 0.00 H new ATOM 0 HG LEU A 13 5.800 -0.871 -6.062 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.028 -3.015 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.364 -2.086 -4.642 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.265 -3.484 -4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.849 -2.877 -7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.963 -3.300 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.571 -1.800 -6.620 1.00 0.00 H new ATOM 229 N GLU A 14 5.551 1.529 -2.644 1.00 0.00 N ATOM 230 CA GLU A 14 5.965 2.923 -2.785 1.00 0.00 C ATOM 231 C GLU A 14 7.166 3.218 -1.920 1.00 0.00 C ATOM 232 O GLU A 14 8.092 3.942 -2.299 1.00 0.00 O ATOM 233 CB GLU A 14 4.757 3.824 -2.400 1.00 0.00 C ATOM 234 CG GLU A 14 4.891 5.363 -2.641 1.00 0.00 C ATOM 235 CD GLU A 14 3.927 6.301 -1.911 1.00 0.00 C ATOM 236 OE1 GLU A 14 2.718 6.115 -1.872 1.00 0.00 O ATOM 237 OE2 GLU A 14 4.540 7.359 -1.311 1.00 0.00 O ATOM 0 H GLU A 14 4.660 1.405 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 14 6.262 3.124 -3.814 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.887 3.473 -2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.546 3.668 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.906 5.654 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.782 5.542 -3.711 1.00 0.00 H new ATOM 245 N ALA A 15 7.157 2.665 -0.719 1.00 0.00 N ATOM 246 CA ALA A 15 8.298 2.762 0.188 1.00 0.00 C ATOM 247 C ALA A 15 9.494 2.009 -0.344 1.00 0.00 C ATOM 248 O ALA A 15 10.644 2.264 0.043 1.00 0.00 O ATOM 249 CB ALA A 15 7.844 2.251 1.569 1.00 0.00 C ATOM 0 H ALA A 15 6.368 2.139 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 15 8.626 3.798 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.676 2.311 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.019 2.865 1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.515 1.215 1.484 1.00 0.00 H new ATOM 255 N LEU A 16 9.256 1.057 -1.225 1.00 0.00 N ATOM 256 CA LEU A 16 10.327 0.238 -1.788 1.00 0.00 C ATOM 257 C LEU A 16 11.193 1.043 -2.726 1.00 0.00 C ATOM 258 O LEU A 16 12.390 0.779 -2.894 1.00 0.00 O ATOM 259 CB LEU A 16 9.739 -1.009 -2.508 1.00 0.00 C ATOM 260 CG LEU A 16 10.711 -2.150 -2.914 1.00 0.00 C ATOM 261 CD1 LEU A 16 11.271 -2.838 -1.661 1.00 0.00 C ATOM 262 CD2 LEU A 16 10.051 -3.197 -3.827 1.00 0.00 C ATOM 0 H LEU A 16 8.325 0.826 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 16 10.957 -0.105 -0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.975 -1.438 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.235 -0.665 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 16 11.520 -1.688 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.951 -3.636 -1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.809 -2.109 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.451 -3.258 -1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.777 -3.970 -4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.205 -3.649 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.703 -2.715 -4.741 1.00 0.00 H new ATOM 274 N LYS A 17 10.600 2.033 -3.368 1.00 0.00 N ATOM 275 CA LYS A 17 11.355 2.954 -4.218 1.00 0.00 C ATOM 276 C LYS A 17 12.310 3.779 -3.386 1.00 0.00 C ATOM 277 O LYS A 17 13.475 3.990 -3.735 1.00 0.00 O ATOM 278 CB LYS A 17 10.382 3.871 -5.007 1.00 0.00 C ATOM 279 CG LYS A 17 9.844 3.227 -6.308 1.00 0.00 C ATOM 280 CD LYS A 17 8.937 2.009 -6.114 1.00 0.00 C ATOM 281 CE LYS A 17 8.076 1.816 -7.370 1.00 0.00 C ATOM 282 NZ LYS A 17 8.707 0.819 -8.252 1.00 0.00 N ATOM 0 H LYS A 17 9.599 2.225 -3.321 1.00 0.00 H new ATOM 0 HA LYS A 17 11.940 2.374 -4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.540 4.132 -4.365 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.893 4.801 -5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.293 3.984 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.693 2.932 -6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.538 1.119 -5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.301 2.150 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.075 1.487 -7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.965 2.764 -7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.123 0.689 -9.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.653 1.150 -8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.791 -0.087 -7.748 1.00 0.00 H new ATOM 296 N GLU A 18 11.814 4.256 -2.258 1.00 0.00 N ATOM 297 CA GLU A 18 12.585 5.146 -1.394 1.00 0.00 C ATOM 298 C GLU A 18 13.424 4.396 -0.386 1.00 0.00 C ATOM 299 O GLU A 18 14.228 4.996 0.346 1.00 0.00 O ATOM 300 CB GLU A 18 11.591 6.110 -0.679 1.00 0.00 C ATOM 301 CG GLU A 18 10.873 5.548 0.595 1.00 0.00 C ATOM 302 CD GLU A 18 9.947 6.472 1.386 1.00 0.00 C ATOM 303 OE1 GLU A 18 10.016 6.606 2.601 1.00 0.00 O ATOM 304 OE2 GLU A 18 9.039 7.132 0.614 1.00 0.00 O ATOM 0 H GLU A 18 10.878 4.044 -1.914 1.00 0.00 H new ATOM 0 HA GLU A 18 13.288 5.707 -2.010 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.133 7.012 -0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.828 6.409 -1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.290 4.679 0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.644 5.190 1.278 1.00 0.00 H new ATOM 312 N ASN A 19 13.269 3.089 -0.311 1.00 0.00 N ATOM 313 CA ASN A 19 13.944 2.286 0.705 1.00 0.00 C ATOM 314 C ASN A 19 14.457 0.991 0.122 1.00 0.00 C ATOM 315 O ASN A 19 14.325 -0.088 0.709 1.00 0.00 O ATOM 316 CB ASN A 19 12.962 2.009 1.881 1.00 0.00 C ATOM 317 CG ASN A 19 13.579 1.592 3.220 1.00 0.00 C ATOM 318 OD1 ASN A 19 13.067 0.749 3.941 1.00 0.00 O ATOM 319 ND2 ASN A 19 14.680 2.173 3.613 1.00 0.00 N ATOM 0 H ASN A 19 12.678 2.551 -0.945 1.00 0.00 H new ATOM 0 HA ASN A 19 14.805 2.841 1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.370 2.909 2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.271 1.226 1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 19 15.098 1.921 4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 19 15.122 2.879 3.025 1.00 0.00 H new ATOM 326 N GLY A 20 15.066 1.080 -1.046 1.00 0.00 N ATOM 327 CA GLY A 20 15.522 -0.101 -1.772 1.00 0.00 C ATOM 328 C GLY A 20 16.944 -0.449 -1.404 1.00 0.00 C ATOM 329 O GLY A 20 17.278 -0.748 -0.215 1.00 0.00 O ATOM 330 OXT GLY A 20 17.788 -0.424 -2.353 1.00 0.00 O ATOM 0 H GLY A 20 15.259 1.963 -1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.868 -0.944 -1.548 1.00 0.00 H new ATOM 0 HA3 GLY A 20 15.454 0.079 -2.845 1.00 0.00 H new TER 334 GLY A 20