USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 194 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 SER N :NH3+ -166:sc= -0.0524 (180deg=-0.275) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -92:sc= 0.741 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0773 USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.111 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= 0.00511 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0103) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.516) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.0982 (180deg=-0.665) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 9.820 0.300 -10.972 1.00 0.00 N ATOM 8 CA SER A 1 10.909 0.220 -10.006 1.00 0.00 C ATOM 9 C SER A 1 10.363 -0.026 -8.604 1.00 0.00 C ATOM 10 O SER A 1 11.025 -0.640 -7.768 1.00 0.00 O ATOM 11 CB SER A 1 11.714 1.520 -10.021 1.00 0.00 C ATOM 12 OG SER A 1 11.604 2.156 -8.754 1.00 0.00 O ATOM 0 H1 SER A 1 10.205 0.229 -11.936 1.00 0.00 H new ATOM 0 H2 SER A 1 9.152 -0.480 -10.808 1.00 0.00 H new ATOM 0 H3 SER A 1 9.325 1.208 -10.863 1.00 0.00 H new ATOM 0 HA SER A 1 11.556 -0.612 -10.283 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.760 1.311 -10.246 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.345 2.181 -10.806 1.00 0.00 H new ATOM 0 HG SER A 1 12.120 2.989 -8.760 1.00 0.00 H new ATOM 18 N ASP A 2 9.150 0.456 -8.354 1.00 0.00 N ATOM 19 CA ASP A 2 8.524 0.282 -7.050 1.00 0.00 C ATOM 20 C ASP A 2 8.393 -1.199 -6.710 1.00 0.00 C ATOM 21 O ASP A 2 8.539 -1.595 -5.553 1.00 0.00 O ATOM 22 CB ASP A 2 7.139 0.932 -7.045 1.00 0.00 C ATOM 23 CG ASP A 2 6.469 0.723 -5.691 1.00 0.00 C ATOM 24 OD1 ASP A 2 7.030 0.005 -4.881 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.406 1.284 -5.485 1.00 0.00 O ATOM 0 H ASP A 2 8.585 0.967 -9.032 1.00 0.00 H new ATOM 0 HA ASP A 2 9.154 0.761 -6.300 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.228 1.998 -7.255 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.523 0.501 -7.835 1.00 0.00 H new ATOM 30 N ALA A 3 8.116 -2.012 -7.724 1.00 0.00 N ATOM 31 CA ALA A 3 7.967 -3.449 -7.519 1.00 0.00 C ATOM 32 C ALA A 3 9.216 -4.029 -6.862 1.00 0.00 C ATOM 33 O ALA A 3 9.172 -5.101 -6.260 1.00 0.00 O ATOM 34 CB ALA A 3 7.724 -4.146 -8.859 1.00 0.00 C ATOM 0 H ALA A 3 7.991 -1.704 -8.688 1.00 0.00 H new ATOM 0 HA ALA A 3 7.113 -3.616 -6.862 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.614 -5.218 -8.697 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.815 -3.753 -9.314 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.570 -3.964 -9.522 1.00 0.00 H new ATOM 40 N ALA A 4 10.327 -3.312 -6.983 1.00 0.00 N ATOM 41 CA ALA A 4 11.584 -3.764 -6.398 1.00 0.00 C ATOM 42 C ALA A 4 11.377 -4.202 -4.951 1.00 0.00 C ATOM 43 O ALA A 4 12.238 -4.852 -4.360 1.00 0.00 O ATOM 44 CB ALA A 4 12.617 -2.637 -6.448 1.00 0.00 C ATOM 0 H ALA A 4 10.384 -2.421 -7.477 1.00 0.00 H new ATOM 0 HA ALA A 4 11.945 -4.616 -6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 4 13.553 -2.982 -6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.788 -2.345 -7.484 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.247 -1.779 -5.886 1.00 0.00 H new ATOM 50 N VAL A 5 10.234 -3.835 -4.383 1.00 0.00 N ATOM 51 CA VAL A 5 9.931 -4.189 -3.004 1.00 0.00 C ATOM 52 C VAL A 5 10.002 -5.696 -2.812 1.00 0.00 C ATOM 53 O VAL A 5 10.494 -6.175 -1.790 1.00 0.00 O ATOM 54 CB VAL A 5 8.537 -3.685 -2.626 1.00 0.00 C ATOM 55 CG1 VAL A 5 7.545 -4.029 -3.739 1.00 0.00 C ATOM 56 CG2 VAL A 5 8.091 -4.352 -1.322 1.00 0.00 C ATOM 0 H VAL A 5 9.507 -3.296 -4.853 1.00 0.00 H new ATOM 0 HA VAL A 5 10.671 -3.718 -2.357 1.00 0.00 H new ATOM 0 HB VAL A 5 8.568 -2.604 -2.492 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.553 -3.669 -3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.861 -3.554 -4.668 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.513 -5.110 -3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.098 -3.994 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.062 -5.433 -1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.795 -4.105 -0.527 1.00 0.00 H new ATOM 66 N ASP A 6 9.528 -6.445 -3.802 1.00 0.00 N ATOM 67 CA ASP A 6 9.576 -7.896 -3.709 1.00 0.00 C ATOM 68 C ASP A 6 11.025 -8.337 -3.581 1.00 0.00 C ATOM 69 O ASP A 6 11.352 -9.230 -2.800 1.00 0.00 O ATOM 70 CB ASP A 6 8.946 -8.530 -4.951 1.00 0.00 C ATOM 71 CG ASP A 6 7.433 -8.346 -4.920 1.00 0.00 C ATOM 72 OD1 ASP A 6 6.801 -8.942 -4.062 1.00 0.00 O ATOM 73 OD2 ASP A 6 6.927 -7.615 -5.755 1.00 0.00 O ATOM 0 H ASP A 6 9.115 -6.080 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 6 9.013 -8.220 -2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.358 -8.073 -5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.191 -9.591 -4.991 1.00 0.00 H new ATOM 78 N THR A 7 11.893 -7.674 -4.338 1.00 0.00 N ATOM 79 CA THR A 7 13.317 -7.968 -4.291 1.00 0.00 C ATOM 80 C THR A 7 13.853 -7.676 -2.897 1.00 0.00 C ATOM 81 O THR A 7 14.732 -8.377 -2.394 1.00 0.00 O ATOM 82 CB THR A 7 14.069 -7.124 -5.323 1.00 0.00 C ATOM 83 OG1 THR A 7 13.606 -7.448 -6.626 1.00 0.00 O ATOM 84 CG2 THR A 7 15.567 -7.416 -5.224 1.00 0.00 C ATOM 0 H THR A 7 11.635 -6.932 -4.989 1.00 0.00 H new ATOM 0 HA THR A 7 13.468 -9.022 -4.525 1.00 0.00 H new ATOM 0 HB THR A 7 13.892 -6.066 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 7 14.086 -6.907 -7.288 1.00 0.00 H new ATOM 0 HG21 THR A 7 16.104 -6.816 -5.958 1.00 0.00 H new ATOM 0 HG22 THR A 7 15.921 -7.167 -4.223 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.745 -8.473 -5.420 1.00 0.00 H new ATOM 92 N SER A 8 13.311 -6.628 -2.279 1.00 0.00 N ATOM 93 CA SER A 8 13.735 -6.237 -0.939 1.00 0.00 C ATOM 94 C SER A 8 13.929 -7.468 -0.062 1.00 0.00 C ATOM 95 O SER A 8 14.531 -7.393 1.009 1.00 0.00 O ATOM 96 CB SER A 8 12.693 -5.312 -0.310 1.00 0.00 C ATOM 97 OG SER A 8 11.842 -6.071 0.539 1.00 0.00 O ATOM 0 H SER A 8 12.583 -6.039 -2.683 1.00 0.00 H new ATOM 0 HA SER A 8 14.685 -5.708 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.186 -4.525 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.107 -4.823 -1.088 1.00 0.00 H new ATOM 0 HG SER A 8 11.063 -6.380 0.030 1.00 0.00 H new ATOM 103 N SER A 9 13.412 -8.599 -0.526 1.00 0.00 N ATOM 104 CA SER A 9 13.530 -9.848 0.221 1.00 0.00 C ATOM 105 C SER A 9 14.991 -10.142 0.557 1.00 0.00 C ATOM 106 O SER A 9 15.306 -10.584 1.661 1.00 0.00 O ATOM 107 CB SER A 9 12.953 -11.004 -0.596 1.00 0.00 C ATOM 108 OG SER A 9 12.410 -11.978 0.286 1.00 0.00 O ATOM 0 H SER A 9 12.910 -8.679 -1.410 1.00 0.00 H new ATOM 0 HA SER A 9 12.970 -9.743 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.180 -10.637 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.731 -11.451 -1.215 1.00 0.00 H new ATOM 0 HG SER A 9 12.038 -12.720 -0.235 1.00 0.00 H new ATOM 114 N GLU A 10 15.877 -9.897 -0.403 1.00 0.00 N ATOM 115 CA GLU A 10 17.300 -10.144 -0.197 1.00 0.00 C ATOM 116 C GLU A 10 17.877 -9.155 0.811 1.00 0.00 C ATOM 117 O GLU A 10 19.016 -9.301 1.255 1.00 0.00 O ATOM 118 CB GLU A 10 18.047 -10.020 -1.528 1.00 0.00 C ATOM 119 CG GLU A 10 18.903 -11.269 -1.758 1.00 0.00 C ATOM 120 CD GLU A 10 20.119 -11.245 -0.839 1.00 0.00 C ATOM 121 OE1 GLU A 10 19.962 -11.567 0.328 1.00 0.00 O ATOM 122 OE2 GLU A 10 21.190 -10.906 -1.315 1.00 0.00 O ATOM 0 H GLU A 10 15.638 -9.531 -1.324 1.00 0.00 H new ATOM 0 HA GLU A 10 17.423 -11.153 0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.336 -9.899 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 10 18.678 -9.131 -1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.312 -12.165 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 10 19.224 -11.313 -2.799 1.00 0.00 H new ATOM 129 N ILE A 11 17.085 -8.150 1.169 1.00 0.00 N ATOM 130 CA ILE A 11 17.531 -7.145 2.128 1.00 0.00 C ATOM 131 C ILE A 11 18.711 -6.356 1.571 1.00 0.00 C ATOM 132 O ILE A 11 19.866 -6.642 1.888 1.00 0.00 O ATOM 133 CB ILE A 11 17.942 -7.822 3.438 1.00 0.00 C ATOM 134 CG1 ILE A 11 16.813 -8.741 3.917 1.00 0.00 C ATOM 135 CG2 ILE A 11 18.225 -6.757 4.500 1.00 0.00 C ATOM 136 CD1 ILE A 11 15.552 -7.920 4.198 1.00 0.00 C ATOM 0 H ILE A 11 16.139 -8.010 0.814 1.00 0.00 H new ATOM 0 HA ILE A 11 16.706 -6.458 2.315 1.00 0.00 H new ATOM 0 HB ILE A 11 18.843 -8.413 3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.603 -9.497 3.161 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.121 -9.269 4.819 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.517 -7.241 5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.032 -6.109 4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 11 17.327 -6.162 4.667 1.00 0.00 H new ATOM 0 HD11 ILE A 11 14.755 -8.582 4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.764 -7.181 4.970 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.238 -7.412 3.286 1.00 0.00 H new ATOM 148 N THR A 12 18.413 -5.362 0.742 1.00 0.00 N ATOM 149 CA THR A 12 19.459 -4.537 0.150 1.00 0.00 C ATOM 150 C THR A 12 18.932 -3.144 -0.156 1.00 0.00 C ATOM 151 O THR A 12 19.646 -2.154 -0.001 1.00 0.00 O ATOM 152 CB THR A 12 19.982 -5.188 -1.133 1.00 0.00 C ATOM 153 OG1 THR A 12 19.429 -6.491 -1.260 1.00 0.00 O ATOM 154 CG2 THR A 12 21.508 -5.283 -1.078 1.00 0.00 C ATOM 0 H THR A 12 17.464 -5.109 0.466 1.00 0.00 H new ATOM 0 HA THR A 12 20.276 -4.452 0.866 1.00 0.00 H new ATOM 0 HB THR A 12 19.690 -4.582 -1.991 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.762 -6.909 -2.082 1.00 0.00 H new ATOM 0 HG21 THR A 12 21.877 -5.747 -1.993 1.00 0.00 H new ATOM 0 HG22 THR A 12 21.932 -4.283 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 12 21.804 -5.887 -0.220 1.00 0.00 H new ATOM 162 N THR A 13 17.678 -3.063 -0.578 1.00 0.00 N ATOM 163 CA THR A 13 17.091 -1.768 -0.879 1.00 0.00 C ATOM 164 C THR A 13 17.428 -0.795 0.242 1.00 0.00 C ATOM 165 O THR A 13 17.739 0.371 0.000 1.00 0.00 O ATOM 166 CB THR A 13 15.573 -1.894 -1.024 1.00 0.00 C ATOM 167 OG1 THR A 13 15.237 -3.244 -1.317 1.00 0.00 O ATOM 168 CG2 THR A 13 15.091 -0.989 -2.159 1.00 0.00 C ATOM 0 H THR A 13 17.059 -3.862 -0.717 1.00 0.00 H new ATOM 0 HA THR A 13 17.498 -1.398 -1.820 1.00 0.00 H new ATOM 0 HB THR A 13 15.092 -1.593 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.742 -3.544 -2.101 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.010 -1.079 -2.262 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.349 0.046 -1.934 1.00 0.00 H new ATOM 0 HG23 THR A 13 15.570 -1.288 -3.091 1.00 0.00 H new ATOM 176 N LYS A 14 17.379 -1.295 1.473 1.00 0.00 N ATOM 177 CA LYS A 14 17.697 -0.477 2.634 1.00 0.00 C ATOM 178 C LYS A 14 19.204 -0.272 2.742 1.00 0.00 C ATOM 179 O LYS A 14 19.670 0.793 3.148 1.00 0.00 O ATOM 180 CB LYS A 14 17.177 -1.148 3.907 1.00 0.00 C ATOM 181 CG LYS A 14 17.643 -2.605 3.951 1.00 0.00 C ATOM 182 CD LYS A 14 17.582 -3.117 5.393 1.00 0.00 C ATOM 183 CE LYS A 14 18.881 -2.766 6.122 1.00 0.00 C ATOM 184 NZ LYS A 14 19.688 -4.003 6.319 1.00 0.00 N ATOM 0 H LYS A 14 17.123 -2.258 1.690 1.00 0.00 H new ATOM 0 HA LYS A 14 17.215 0.494 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 14 17.540 -0.614 4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.088 -1.104 3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.012 -3.219 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.661 -2.684 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.732 -2.673 5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.431 -4.196 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.449 -2.036 5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.658 -2.307 7.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.433 -3.823 7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.071 -4.770 6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 20.124 -4.281 5.416 1.00 0.00 H new ATOM 198 N ASP A 15 19.960 -1.302 2.373 1.00 0.00 N ATOM 199 CA ASP A 15 21.414 -1.228 2.429 1.00 0.00 C ATOM 200 C ASP A 15 21.902 -0.019 1.653 1.00 0.00 C ATOM 201 O ASP A 15 22.900 0.605 2.012 1.00 0.00 O ATOM 202 CB ASP A 15 22.029 -2.488 1.832 1.00 0.00 C ATOM 203 CG ASP A 15 21.759 -3.684 2.738 1.00 0.00 C ATOM 204 OD1 ASP A 15 20.621 -3.848 3.146 1.00 0.00 O ATOM 205 OD2 ASP A 15 22.694 -4.419 3.011 1.00 0.00 O ATOM 0 H ASP A 15 19.592 -2.191 2.035 1.00 0.00 H new ATOM 0 HA ASP A 15 21.716 -1.138 3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 15 21.612 -2.671 0.842 1.00 0.00 H new ATOM 0 HB3 ASP A 15 23.103 -2.353 1.706 1.00 0.00 H new ATOM 210 N LEU A 16 21.181 0.313 0.591 1.00 0.00 N ATOM 211 CA LEU A 16 21.545 1.460 -0.222 1.00 0.00 C ATOM 212 C LEU A 16 21.683 2.676 0.677 1.00 0.00 C ATOM 213 O LEU A 16 22.478 3.579 0.412 1.00 0.00 O ATOM 214 CB LEU A 16 20.467 1.719 -1.275 1.00 0.00 C ATOM 215 CG LEU A 16 20.763 3.037 -1.990 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.417 2.904 -3.474 1.00 0.00 C ATOM 217 CD2 LEU A 16 19.919 4.152 -1.369 1.00 0.00 C ATOM 0 H LEU A 16 20.351 -0.190 0.277 1.00 0.00 H new ATOM 0 HA LEU A 16 22.490 1.263 -0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.441 0.900 -1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.485 1.761 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 16 21.821 3.277 -1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.629 3.845 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.016 2.109 -3.917 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.359 2.664 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.129 5.093 -1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 16 18.862 3.910 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.165 4.248 -0.311 1.00 0.00 H new ATOM 229 N LYS A 17 20.910 2.676 1.754 1.00 0.00 N ATOM 230 CA LYS A 17 20.953 3.770 2.715 1.00 0.00 C ATOM 231 C LYS A 17 22.268 3.736 3.473 1.00 0.00 C ATOM 232 O LYS A 17 22.939 4.757 3.629 1.00 0.00 O ATOM 233 CB LYS A 17 19.783 3.661 3.695 1.00 0.00 C ATOM 234 CG LYS A 17 18.465 3.652 2.917 1.00 0.00 C ATOM 235 CD LYS A 17 17.549 4.762 3.437 1.00 0.00 C ATOM 236 CE LYS A 17 16.435 5.021 2.421 1.00 0.00 C ATOM 237 NZ LYS A 17 15.483 3.874 2.424 1.00 0.00 N ATOM 0 H LYS A 17 20.248 1.935 1.984 1.00 0.00 H new ATOM 0 HA LYS A 17 20.872 4.715 2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.874 2.750 4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.800 4.498 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 17 18.659 3.796 1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 17 17.976 2.684 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.121 4.475 4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.123 5.674 3.604 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.910 5.944 2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.859 5.153 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.681 4.087 1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.969 3.019 2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.134 3.715 3.391 1.00 0.00 H new ATOM 251 N GLU A 18 22.636 2.548 3.929 1.00 0.00 N ATOM 252 CA GLU A 18 23.883 2.379 4.658 1.00 0.00 C ATOM 253 C GLU A 18 25.056 2.632 3.726 1.00 0.00 C ATOM 254 O GLU A 18 26.014 3.311 4.091 1.00 0.00 O ATOM 255 CB GLU A 18 23.973 0.966 5.236 1.00 0.00 C ATOM 256 CG GLU A 18 25.228 0.848 6.102 1.00 0.00 C ATOM 257 CD GLU A 18 25.189 -0.451 6.901 1.00 0.00 C ATOM 258 OE1 GLU A 18 24.174 -0.708 7.527 1.00 0.00 O ATOM 259 OE2 GLU A 18 26.174 -1.169 6.874 1.00 0.00 O ATOM 0 H GLU A 18 22.093 1.693 3.808 1.00 0.00 H new ATOM 0 HA GLU A 18 23.913 3.094 5.480 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.086 0.748 5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.004 0.233 4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 18 26.118 0.871 5.473 1.00 0.00 H new ATOM 0 HG3 GLU A 18 25.294 1.700 6.779 1.00 0.00 H new ATOM 266 N LYS A 19 24.963 2.090 2.515 1.00 0.00 N ATOM 267 CA LYS A 19 26.016 2.272 1.524 1.00 0.00 C ATOM 268 C LYS A 19 26.255 3.757 1.286 1.00 0.00 C ATOM 269 O LYS A 19 27.387 4.189 1.068 1.00 0.00 O ATOM 270 CB LYS A 19 25.628 1.596 0.208 1.00 0.00 C ATOM 271 CG LYS A 19 26.824 0.812 -0.334 1.00 0.00 C ATOM 272 CD LYS A 19 26.371 -0.069 -1.500 1.00 0.00 C ATOM 273 CE LYS A 19 27.586 -0.480 -2.335 1.00 0.00 C ATOM 274 NZ LYS A 19 28.686 -0.925 -1.432 1.00 0.00 N ATOM 0 H LYS A 19 24.175 1.525 2.199 1.00 0.00 H new ATOM 0 HA LYS A 19 26.932 1.816 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.782 0.927 0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.311 2.345 -0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.603 1.499 -0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.256 0.196 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.860 -0.955 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.656 0.471 -2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.315 -1.285 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.920 0.358 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.378 -1.479 -1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 29.155 -0.093 -1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.293 -1.513 -0.670 1.00 0.00 H new ATOM 288 N LYS A 20 25.184 4.539 1.344 1.00 0.00 N ATOM 289 CA LYS A 20 25.301 5.977 1.154 1.00 0.00 C ATOM 290 C LYS A 20 25.887 6.611 2.404 1.00 0.00 C ATOM 291 O LYS A 20 26.666 7.561 2.329 1.00 0.00 O ATOM 292 CB LYS A 20 23.929 6.587 0.857 1.00 0.00 C ATOM 293 CG LYS A 20 24.082 7.724 -0.155 1.00 0.00 C ATOM 294 CD LYS A 20 24.143 7.144 -1.569 1.00 0.00 C ATOM 295 CE LYS A 20 24.168 8.285 -2.587 1.00 0.00 C ATOM 296 NZ LYS A 20 25.248 9.247 -2.229 1.00 0.00 N ATOM 0 H LYS A 20 24.236 4.206 1.519 1.00 0.00 H new ATOM 0 HA LYS A 20 25.960 6.169 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.258 5.824 0.463 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.480 6.963 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.244 8.416 -0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.988 8.293 0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.032 6.523 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.281 6.502 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.336 7.889 -3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.204 8.794 -2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.590 9.721 -3.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.875 9.957 -1.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.034 8.735 -1.780 1.00 0.00 H new ATOM 310 N GLU A 21 25.503 6.073 3.555 1.00 0.00 N ATOM 311 CA GLU A 21 25.991 6.585 4.826 1.00 0.00 C ATOM 312 C GLU A 21 27.490 6.336 4.973 1.00 0.00 C ATOM 313 O GLU A 21 28.229 7.214 5.419 1.00 0.00 O ATOM 314 CB GLU A 21 25.246 5.908 5.979 1.00 0.00 C ATOM 315 CG GLU A 21 25.808 6.404 7.314 1.00 0.00 C ATOM 316 CD GLU A 21 26.353 5.229 8.120 1.00 0.00 C ATOM 317 OE1 GLU A 21 27.090 4.439 7.554 1.00 0.00 O ATOM 318 OE2 GLU A 21 26.025 5.138 9.291 1.00 0.00 O ATOM 0 H GLU A 21 24.858 5.286 3.633 1.00 0.00 H new ATOM 0 HA GLU A 21 25.812 7.660 4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 21 24.180 6.129 5.917 1.00 0.00 H new ATOM 0 HB3 GLU A 21 25.352 4.825 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.599 7.132 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 21 25.028 6.913 7.880 1.00 0.00 H new ATOM 325 N VAL A 22 27.937 5.138 4.603 1.00 0.00 N ATOM 326 CA VAL A 22 29.357 4.806 4.713 1.00 0.00 C ATOM 327 C VAL A 22 30.201 5.742 3.854 1.00 0.00 C ATOM 328 O VAL A 22 31.380 5.956 4.134 1.00 0.00 O ATOM 329 CB VAL A 22 29.606 3.355 4.299 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.021 2.414 5.354 1.00 0.00 C ATOM 331 CG2 VAL A 22 28.929 3.089 2.960 1.00 0.00 C ATOM 0 H VAL A 22 27.349 4.392 4.231 1.00 0.00 H new ATOM 0 HA VAL A 22 29.649 4.930 5.756 1.00 0.00 H new ATOM 0 HB VAL A 22 30.679 3.182 4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.199 1.380 5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.498 2.604 6.315 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.948 2.587 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.105 2.055 2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.857 3.262 3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 22 29.340 3.759 2.205 1.00 0.00 H new ATOM 341 N VAL A 23 29.595 6.299 2.808 1.00 0.00 N ATOM 342 CA VAL A 23 30.318 7.209 1.927 1.00 0.00 C ATOM 343 C VAL A 23 31.161 8.171 2.751 1.00 0.00 C ATOM 344 O VAL A 23 32.221 8.619 2.313 1.00 0.00 O ATOM 345 CB VAL A 23 29.334 7.996 1.060 1.00 0.00 C ATOM 346 CG1 VAL A 23 28.771 9.171 1.861 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.058 8.526 -0.181 1.00 0.00 C ATOM 0 H VAL A 23 28.620 6.139 2.553 1.00 0.00 H new ATOM 0 HA VAL A 23 30.972 6.624 1.280 1.00 0.00 H new ATOM 0 HB VAL A 23 28.518 7.342 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.070 9.731 1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.255 8.795 2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.586 9.826 2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.357 9.087 -0.799 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.875 9.179 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 23 30.458 7.689 -0.754 1.00 0.00 H new ATOM 357 N GLU A 24 30.686 8.474 3.953 1.00 0.00 N ATOM 358 CA GLU A 24 31.410 9.373 4.840 1.00 0.00 C ATOM 359 C GLU A 24 32.794 8.808 5.128 1.00 0.00 C ATOM 360 O GLU A 24 33.774 9.547 5.221 1.00 0.00 O ATOM 361 CB GLU A 24 30.645 9.542 6.153 1.00 0.00 C ATOM 362 CG GLU A 24 29.901 10.881 6.151 1.00 0.00 C ATOM 363 CD GLU A 24 30.795 11.975 6.725 1.00 0.00 C ATOM 364 OE1 GLU A 24 31.664 12.441 6.006 1.00 0.00 O ATOM 365 OE2 GLU A 24 30.598 12.330 7.876 1.00 0.00 O ATOM 0 H GLU A 24 29.811 8.114 4.333 1.00 0.00 H new ATOM 0 HA GLU A 24 31.508 10.344 4.355 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.938 8.723 6.280 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.336 9.501 6.995 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.603 11.139 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.988 10.800 6.740 1.00 0.00 H new ATOM 372 N GLU A 25 32.862 7.487 5.258 1.00 0.00 N ATOM 373 CA GLU A 25 34.129 6.820 5.523 1.00 0.00 C ATOM 374 C GLU A 25 35.126 7.148 4.419 1.00 0.00 C ATOM 375 O GLU A 25 36.327 6.923 4.563 1.00 0.00 O ATOM 376 CB GLU A 25 33.917 5.306 5.598 1.00 0.00 C ATOM 377 CG GLU A 25 35.084 4.661 6.350 1.00 0.00 C ATOM 378 CD GLU A 25 35.058 5.084 7.815 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.155 4.659 8.518 1.00 0.00 O ATOM 380 OE2 GLU A 25 35.941 5.826 8.213 1.00 0.00 O ATOM 0 H GLU A 25 32.059 6.862 5.185 1.00 0.00 H new ATOM 0 HA GLU A 25 34.523 7.171 6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 25 32.978 5.085 6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 25 33.843 4.889 4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 25 35.020 3.575 6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.029 4.957 5.894 1.00 0.00 H new ATOM 387 N ALA A 26 34.614 7.686 3.316 1.00 0.00 N ATOM 388 CA ALA A 26 35.468 8.048 2.191 1.00 0.00 C ATOM 389 C ALA A 26 36.741 8.726 2.689 1.00 0.00 C ATOM 390 O ALA A 26 37.778 8.683 2.028 1.00 0.00 O ATOM 391 CB ALA A 26 34.717 8.986 1.243 1.00 0.00 C ATOM 0 H ALA A 26 33.622 7.879 3.178 1.00 0.00 H new ATOM 0 HA ALA A 26 35.740 7.140 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.363 9.251 0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 26 33.824 8.486 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.428 9.890 1.779 1.00 0.00 H new