USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 7 LYS NZ :NH3+ -120:sc= -0.0243 (180deg=-0.219) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.0433 X(o=0.043,f=-0.072) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc=-0.00718 (180deg=-0.155) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -64:sc= 0.723 USER MOD Single : A 31 CYS SG : rot -50:sc= 1.2 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -152:sc= -0.0134 (180deg=-0.298) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.826 54.599 9.361 1.00 0.00 N ATOM 30 CA LEU A 3 66.450 53.290 9.312 1.00 0.00 C ATOM 31 C LEU A 3 65.476 52.194 9.723 1.00 0.00 C ATOM 32 O LEU A 3 65.388 51.161 9.061 1.00 0.00 O ATOM 33 CB LEU A 3 67.680 53.283 10.224 1.00 0.00 C ATOM 34 CG LEU A 3 68.686 54.391 9.887 1.00 0.00 C ATOM 35 CD1 LEU A 3 69.872 54.296 10.848 1.00 0.00 C ATOM 36 CD2 LEU A 3 69.195 54.278 8.448 1.00 0.00 C ATOM 0 HA LEU A 3 66.754 53.087 8.285 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.358 53.396 11.259 1.00 0.00 H new ATOM 0 HB3 LEU A 3 68.176 52.315 10.148 1.00 0.00 H new ATOM 0 HG LEU A 3 68.180 55.351 9.990 1.00 0.00 H new ATOM 0 HD11 LEU A 3 70.592 55.080 10.616 1.00 0.00 H new ATOM 0 HD12 LEU A 3 69.521 54.418 11.873 1.00 0.00 H new ATOM 0 HD13 LEU A 3 70.349 53.322 10.742 1.00 0.00 H new ATOM 0 HD21 LEU A 3 69.905 55.081 8.249 1.00 0.00 H new ATOM 0 HD22 LEU A 3 69.688 53.315 8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 3 68.355 54.357 7.758 1.00 0.00 H new ATOM 48 N ASP A 4 64.754 52.423 10.821 1.00 0.00 N ATOM 49 CA ASP A 4 63.740 51.518 11.322 1.00 0.00 C ATOM 50 C ASP A 4 62.396 51.881 10.703 1.00 0.00 C ATOM 51 O ASP A 4 61.431 51.133 10.842 1.00 0.00 O ATOM 52 CB ASP A 4 63.675 51.638 12.844 1.00 0.00 C ATOM 53 CG ASP A 4 64.973 51.177 13.499 1.00 0.00 C ATOM 54 OD1 ASP A 4 65.043 50.040 13.962 1.00 0.00 O ATOM 55 OD2 ASP A 4 65.985 52.092 13.529 1.00 0.00 O ATOM 0 H ASP A 4 64.866 53.261 11.392 1.00 0.00 H new ATOM 0 HA ASP A 4 63.985 50.490 11.056 1.00 0.00 H new ATOM 0 HB2 ASP A 4 63.475 52.673 13.120 1.00 0.00 H new ATOM 0 HB3 ASP A 4 62.844 51.042 13.222 1.00 0.00 H new ATOM 61 N THR A 5 62.332 53.044 10.046 1.00 0.00 N ATOM 62 CA THR A 5 61.087 53.592 9.554 1.00 0.00 C ATOM 63 C THR A 5 60.628 52.819 8.323 1.00 0.00 C ATOM 64 O THR A 5 59.545 52.238 8.328 1.00 0.00 O ATOM 65 CB THR A 5 61.272 55.080 9.253 1.00 0.00 C ATOM 66 OG1 THR A 5 61.674 55.749 10.429 1.00 0.00 O ATOM 67 CG2 THR A 5 59.975 55.706 8.739 1.00 0.00 C ATOM 0 H THR A 5 63.148 53.623 9.846 1.00 0.00 H new ATOM 0 HA THR A 5 60.310 53.493 10.312 1.00 0.00 H new ATOM 0 HB THR A 5 62.034 55.180 8.480 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.795 56.703 10.238 1.00 0.00 H new ATOM 0 HG21 THR A 5 60.138 56.764 8.534 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.666 55.202 7.823 1.00 0.00 H new ATOM 0 HG23 THR A 5 59.195 55.599 9.493 1.00 0.00 H new ATOM 75 N LEU A 6 61.460 52.803 7.277 1.00 0.00 N ATOM 76 CA LEU A 6 61.207 52.012 6.084 1.00 0.00 C ATOM 77 C LEU A 6 61.051 50.538 6.454 1.00 0.00 C ATOM 78 O LEU A 6 60.186 49.854 5.909 1.00 0.00 O ATOM 79 CB LEU A 6 62.361 52.184 5.090 1.00 0.00 C ATOM 80 CG LEU A 6 62.568 53.637 4.644 1.00 0.00 C ATOM 81 CD1 LEU A 6 63.777 53.693 3.707 1.00 0.00 C ATOM 82 CD2 LEU A 6 61.341 54.181 3.909 1.00 0.00 C ATOM 0 H LEU A 6 62.326 53.341 7.240 1.00 0.00 H new ATOM 0 HA LEU A 6 60.283 52.357 5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 6 63.281 51.817 5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 6 62.171 51.566 4.213 1.00 0.00 H new ATOM 0 HG LEU A 6 62.730 54.251 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 6 63.937 54.721 3.381 1.00 0.00 H new ATOM 0 HD12 LEU A 6 64.662 53.337 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 6 63.593 53.061 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 6 61.525 55.213 3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 6 61.148 53.574 3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 6 60.475 54.144 4.570 1.00 0.00 H new ATOM 94 N LYS A 7 61.880 50.060 7.389 1.00 0.00 N ATOM 95 CA LYS A 7 61.854 48.697 7.882 1.00 0.00 C ATOM 96 C LYS A 7 60.484 48.344 8.456 1.00 0.00 C ATOM 97 O LYS A 7 59.952 47.276 8.160 1.00 0.00 O ATOM 98 CB LYS A 7 62.957 48.555 8.926 1.00 0.00 C ATOM 99 CG LYS A 7 63.059 47.121 9.437 1.00 0.00 C ATOM 100 CD LYS A 7 64.312 47.033 10.304 1.00 0.00 C ATOM 101 CE LYS A 7 64.488 45.635 10.898 1.00 0.00 C ATOM 102 NZ LYS A 7 63.419 45.315 11.858 1.00 0.00 N ATOM 0 H LYS A 7 62.601 50.632 7.828 1.00 0.00 H new ATOM 0 HA LYS A 7 62.031 47.998 7.065 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.911 48.857 8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.758 49.227 9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 7 62.173 46.855 10.014 1.00 0.00 H new ATOM 0 HG3 LYS A 7 63.119 46.420 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 7 65.187 47.288 9.707 1.00 0.00 H new ATOM 0 HD3 LYS A 7 64.251 47.766 11.109 1.00 0.00 H new ATOM 0 HE2 LYS A 7 64.491 44.896 10.096 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.456 45.570 11.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 63.836 45.126 12.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 62.763 46.119 11.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 62.901 44.473 11.533 1.00 0.00 H new ATOM 116 N GLN A 8 59.911 49.241 9.267 1.00 0.00 N ATOM 117 CA GLN A 8 58.607 49.044 9.874 1.00 0.00 C ATOM 118 C GLN A 8 57.546 48.851 8.794 1.00 0.00 C ATOM 119 O GLN A 8 56.790 47.882 8.835 1.00 0.00 O ATOM 120 CB GLN A 8 58.283 50.252 10.758 1.00 0.00 C ATOM 121 CG GLN A 8 56.925 50.129 11.451 1.00 0.00 C ATOM 122 CD GLN A 8 56.862 48.927 12.389 1.00 0.00 C ATOM 123 OE1 GLN A 8 57.227 49.030 13.558 1.00 0.00 O ATOM 124 NE2 GLN A 8 56.386 47.787 11.880 1.00 0.00 N ATOM 0 H GLN A 8 60.349 50.127 9.517 1.00 0.00 H new ATOM 0 HA GLN A 8 58.617 48.146 10.491 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.062 50.365 11.512 1.00 0.00 H new ATOM 0 HB3 GLN A 8 58.295 51.156 10.149 1.00 0.00 H new ATOM 0 HG2 GLN A 8 56.724 51.039 12.016 1.00 0.00 H new ATOM 0 HG3 GLN A 8 56.142 50.041 10.698 1.00 0.00 H new ATOM 0 HE21 GLN A 8 56.094 47.747 10.903 1.00 0.00 H new ATOM 0 HE22 GLN A 8 56.314 46.957 12.468 1.00 0.00 H new ATOM 133 N PHE A 9 57.503 49.773 7.827 1.00 0.00 N ATOM 134 CA PHE A 9 56.567 49.710 6.718 1.00 0.00 C ATOM 135 C PHE A 9 56.861 48.513 5.819 1.00 0.00 C ATOM 136 O PHE A 9 55.931 47.851 5.364 1.00 0.00 O ATOM 137 CB PHE A 9 56.613 51.015 5.920 1.00 0.00 C ATOM 138 CG PHE A 9 56.196 52.242 6.706 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.922 52.300 7.294 1.00 0.00 C ATOM 140 CD2 PHE A 9 57.062 53.343 6.809 1.00 0.00 C ATOM 141 CE1 PHE A 9 54.526 53.441 8.007 1.00 0.00 C ATOM 142 CE2 PHE A 9 56.661 54.488 7.514 1.00 0.00 C ATOM 143 CZ PHE A 9 55.396 54.535 8.119 1.00 0.00 C ATOM 0 H PHE A 9 58.122 50.584 7.798 1.00 0.00 H new ATOM 0 HA PHE A 9 55.562 49.581 7.120 1.00 0.00 H new ATOM 0 HB2 PHE A 9 57.626 51.164 5.547 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.964 50.918 5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.245 51.464 7.197 1.00 0.00 H new ATOM 0 HD2 PHE A 9 58.037 53.308 6.345 1.00 0.00 H new ATOM 0 HE1 PHE A 9 53.551 53.477 8.470 1.00 0.00 H new ATOM 0 HE2 PHE A 9 57.327 55.335 7.591 1.00 0.00 H new ATOM 0 HZ PHE A 9 55.093 55.413 8.670 1.00 0.00 H new ATOM 153 N ALA A 10 58.144 48.221 5.577 1.00 0.00 N ATOM 154 CA ALA A 10 58.544 47.050 4.813 1.00 0.00 C ATOM 155 C ALA A 10 58.083 45.777 5.519 1.00 0.00 C ATOM 156 O ALA A 10 57.644 44.837 4.860 1.00 0.00 O ATOM 157 CB ALA A 10 60.060 47.050 4.618 1.00 0.00 C ATOM 0 H ALA A 10 58.924 48.790 5.906 1.00 0.00 H new ATOM 0 HA ALA A 10 58.071 47.083 3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 10 60.353 46.170 4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 10 60.358 47.950 4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.552 47.030 5.590 1.00 0.00 H new ATOM 163 N LYS A 11 58.143 45.764 6.857 1.00 0.00 N ATOM 164 CA LYS A 11 57.579 44.689 7.660 1.00 0.00 C ATOM 165 C LYS A 11 56.075 44.913 7.835 1.00 0.00 C ATOM 166 O LYS A 11 55.531 44.736 8.923 1.00 0.00 O ATOM 167 CB LYS A 11 58.307 44.604 9.006 1.00 0.00 C ATOM 168 CG LYS A 11 59.764 44.178 8.799 1.00 0.00 C ATOM 169 CD LYS A 11 60.556 44.204 10.109 1.00 0.00 C ATOM 170 CE LYS A 11 60.040 43.169 11.111 1.00 0.00 C ATOM 171 NZ LYS A 11 60.889 43.129 12.312 1.00 0.00 N ATOM 0 H LYS A 11 58.585 46.501 7.406 1.00 0.00 H new ATOM 0 HA LYS A 11 57.717 43.734 7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 11 58.272 45.571 9.507 1.00 0.00 H new ATOM 0 HB3 LYS A 11 57.801 43.890 9.656 1.00 0.00 H new ATOM 0 HG2 LYS A 11 59.792 43.173 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 11 60.237 44.841 8.075 1.00 0.00 H new ATOM 0 HD2 LYS A 11 61.609 44.013 9.900 1.00 0.00 H new ATOM 0 HD3 LYS A 11 60.494 45.199 10.551 1.00 0.00 H new ATOM 0 HE2 LYS A 11 59.015 43.410 11.394 1.00 0.00 H new ATOM 0 HE3 LYS A 11 60.018 42.184 10.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 60.499 42.444 12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 61.853 42.843 12.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 60.916 44.072 12.749 1.00 0.00 H new ATOM 185 N GLY A 12 55.410 45.293 6.739 1.00 0.00 N ATOM 186 CA GLY A 12 53.970 45.460 6.667 1.00 0.00 C ATOM 187 C GLY A 12 53.544 45.520 5.209 1.00 0.00 C ATOM 188 O GLY A 12 52.543 44.911 4.836 1.00 0.00 O ATOM 0 H GLY A 12 55.880 45.497 5.857 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.471 44.632 7.170 1.00 0.00 H new ATOM 0 HA3 GLY A 12 53.672 46.373 7.183 1.00 0.00 H new ATOM 192 N VAL A 13 54.374 46.154 4.373 1.00 0.00 N ATOM 193 CA VAL A 13 54.421 45.857 2.956 1.00 0.00 C ATOM 194 C VAL A 13 55.388 44.686 2.780 1.00 0.00 C ATOM 195 O VAL A 13 56.272 44.686 1.927 1.00 0.00 O ATOM 196 CB VAL A 13 54.857 47.117 2.202 1.00 0.00 C ATOM 197 CG1 VAL A 13 54.734 46.941 0.688 1.00 0.00 C ATOM 198 CG2 VAL A 13 53.992 48.317 2.602 1.00 0.00 C ATOM 0 H VAL A 13 55.025 46.882 4.668 1.00 0.00 H new ATOM 0 HA VAL A 13 53.451 45.570 2.549 1.00 0.00 H new ATOM 0 HB VAL A 13 55.900 47.290 2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 13 55.052 47.856 0.188 1.00 0.00 H new ATOM 0 HG12 VAL A 13 55.365 46.113 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 13 53.697 46.729 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 13 54.320 49.200 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 13 52.949 48.109 2.364 1.00 0.00 H new ATOM 0 HG23 VAL A 13 54.091 48.496 3.673 1.00 0.00 H new ATOM 208 N GLY A 14 55.200 43.687 3.642 1.00 0.00 N ATOM 209 CA GLY A 14 55.915 42.428 3.664 1.00 0.00 C ATOM 210 C GLY A 14 55.001 41.370 4.272 1.00 0.00 C ATOM 211 O GLY A 14 55.085 40.197 3.917 1.00 0.00 O ATOM 0 H GLY A 14 54.502 43.746 4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.210 42.141 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.830 42.521 4.249 1.00 0.00 H new ATOM 215 N LYS A 15 54.103 41.804 5.164 1.00 0.00 N ATOM 216 CA LYS A 15 53.053 40.968 5.714 1.00 0.00 C ATOM 217 C LYS A 15 51.919 40.881 4.698 1.00 0.00 C ATOM 218 O LYS A 15 51.357 39.810 4.482 1.00 0.00 O ATOM 219 CB LYS A 15 52.546 41.574 7.021 1.00 0.00 C ATOM 220 CG LYS A 15 53.664 41.643 8.066 1.00 0.00 C ATOM 221 CD LYS A 15 53.209 42.389 9.323 1.00 0.00 C ATOM 222 CE LYS A 15 52.083 41.652 10.050 1.00 0.00 C ATOM 223 NZ LYS A 15 51.739 42.326 11.313 1.00 0.00 N ATOM 0 H LYS A 15 54.093 42.759 5.523 1.00 0.00 H new ATOM 0 HA LYS A 15 53.437 39.969 5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.156 42.575 6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 15 51.720 40.976 7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 15 53.977 40.634 8.333 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.533 42.143 7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.056 42.513 9.998 1.00 0.00 H new ATOM 0 HD3 LYS A 15 52.871 43.388 9.049 1.00 0.00 H new ATOM 0 HE2 LYS A 15 51.203 41.603 9.409 1.00 0.00 H new ATOM 0 HE3 LYS A 15 52.388 40.625 10.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 50.973 41.806 11.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 52.574 42.351 11.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 51.426 43.298 11.114 1.00 0.00 H new ATOM 237 N ASP A 16 51.609 42.018 4.064 1.00 0.00 N ATOM 238 CA ASP A 16 50.650 42.107 2.976 1.00 0.00 C ATOM 239 C ASP A 16 51.121 41.291 1.771 1.00 0.00 C ATOM 240 O ASP A 16 50.310 40.903 0.932 1.00 0.00 O ATOM 241 CB ASP A 16 50.481 43.581 2.599 1.00 0.00 C ATOM 242 CG ASP A 16 49.394 43.780 1.547 1.00 0.00 C ATOM 243 OD1 ASP A 16 48.233 43.960 1.909 1.00 0.00 O ATOM 244 OD2 ASP A 16 49.807 43.753 0.247 1.00 0.00 O ATOM 0 H ASP A 16 52.031 42.915 4.304 1.00 0.00 H new ATOM 0 HA ASP A 16 49.692 41.696 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 16 50.233 44.157 3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 16 51.427 43.970 2.221 1.00 0.00 H new ATOM 250 N LEU A 17 52.432 41.038 1.683 1.00 0.00 N ATOM 251 CA LEU A 17 53.042 40.279 0.613 1.00 0.00 C ATOM 252 C LEU A 17 53.065 38.814 1.011 1.00 0.00 C ATOM 253 O LEU A 17 52.776 37.944 0.193 1.00 0.00 O ATOM 254 CB LEU A 17 54.466 40.778 0.375 1.00 0.00 C ATOM 255 CG LEU A 17 54.534 42.275 0.044 1.00 0.00 C ATOM 256 CD1 LEU A 17 55.966 42.630 -0.360 1.00 0.00 C ATOM 257 CD2 LEU A 17 53.596 42.650 -1.107 1.00 0.00 C ATOM 0 H LEU A 17 53.104 41.368 2.376 1.00 0.00 H new ATOM 0 HA LEU A 17 52.470 40.403 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.066 40.581 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.911 40.211 -0.443 1.00 0.00 H new ATOM 0 HG LEU A 17 54.224 42.828 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 17 56.024 43.692 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.643 42.404 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 17 56.252 42.047 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 17 53.676 43.718 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.874 42.091 -2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.569 42.408 -0.833 1.00 0.00 H new ATOM 269 N VAL A 18 53.384 38.554 2.284 1.00 0.00 N ATOM 270 CA VAL A 18 53.249 37.227 2.844 1.00 0.00 C ATOM 271 C VAL A 18 51.769 36.846 2.849 1.00 0.00 C ATOM 272 O VAL A 18 51.433 35.678 2.664 1.00 0.00 O ATOM 273 CB VAL A 18 53.867 37.201 4.246 1.00 0.00 C ATOM 274 CG1 VAL A 18 53.422 35.970 5.032 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.394 37.184 4.136 1.00 0.00 C ATOM 0 H VAL A 18 53.737 39.253 2.937 1.00 0.00 H new ATOM 0 HA VAL A 18 53.783 36.491 2.243 1.00 0.00 H new ATOM 0 HB VAL A 18 53.529 38.094 4.772 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.880 35.985 6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.337 35.976 5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.731 35.069 4.503 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.831 37.166 5.135 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.709 36.298 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.731 38.077 3.609 1.00 0.00 H new ATOM 285 N LYS A 19 50.890 37.840 3.024 1.00 0.00 N ATOM 286 CA LYS A 19 49.450 37.643 2.940 1.00 0.00 C ATOM 287 C LYS A 19 49.050 37.370 1.493 1.00 0.00 C ATOM 288 O LYS A 19 48.158 36.565 1.232 1.00 0.00 O ATOM 289 CB LYS A 19 48.740 38.888 3.481 1.00 0.00 C ATOM 290 CG LYS A 19 47.216 38.737 3.483 1.00 0.00 C ATOM 291 CD LYS A 19 46.782 37.555 4.354 1.00 0.00 C ATOM 292 CE LYS A 19 45.258 37.412 4.372 1.00 0.00 C ATOM 293 NZ LYS A 19 44.605 38.568 5.009 1.00 0.00 N ATOM 0 H LYS A 19 51.164 38.801 3.228 1.00 0.00 H new ATOM 0 HA LYS A 19 49.155 36.783 3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.084 39.087 4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 19 49.016 39.752 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.757 39.654 3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 19 46.860 38.591 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.232 36.637 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 19 47.149 37.695 5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 19 44.891 37.305 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 19 44.985 36.502 4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 43.604 38.348 5.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 45.077 38.780 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 44.672 39.394 4.381 1.00 0.00 H new ATOM 307 N GLY A 20 49.727 38.042 0.557 1.00 0.00 N ATOM 308 CA GLY A 20 49.510 37.895 -0.869 1.00 0.00 C ATOM 309 C GLY A 20 50.059 36.558 -1.348 1.00 0.00 C ATOM 310 O GLY A 20 49.413 35.870 -2.137 1.00 0.00 O ATOM 0 H GLY A 20 50.457 38.717 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 20 48.445 37.960 -1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 20 49.997 38.710 -1.405 1.00 0.00 H new ATOM 314 N ALA A 21 51.238 36.176 -0.847 1.00 0.00 N ATOM 315 CA ALA A 21 51.777 34.847 -1.061 1.00 0.00 C ATOM 316 C ALA A 21 50.861 33.810 -0.419 1.00 0.00 C ATOM 317 O ALA A 21 50.684 32.723 -0.965 1.00 0.00 O ATOM 318 CB ALA A 21 53.188 34.764 -0.482 1.00 0.00 C ATOM 0 H ALA A 21 51.836 36.782 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 21 51.832 34.641 -2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 21 53.590 33.764 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 21 53.827 35.496 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.155 34.972 0.587 1.00 0.00 H new ATOM 324 N ALA A 22 50.274 34.159 0.732 1.00 0.00 N ATOM 325 CA ALA A 22 49.368 33.286 1.457 1.00 0.00 C ATOM 326 C ALA A 22 47.923 33.498 1.006 1.00 0.00 C ATOM 327 O ALA A 22 47.014 33.526 1.833 1.00 0.00 O ATOM 328 CB ALA A 22 49.527 33.510 2.961 1.00 0.00 C ATOM 0 H ALA A 22 50.421 35.062 1.182 1.00 0.00 H new ATOM 0 HA ALA A 22 49.622 32.249 1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 22 48.845 32.853 3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 22 50.553 33.289 3.255 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.296 34.548 3.201 1.00 0.00 H new ATOM 358 N VAL A 25 47.448 28.838 -1.643 1.00 0.00 N ATOM 359 CA VAL A 25 48.504 29.216 -2.572 1.00 0.00 C ATOM 360 C VAL A 25 48.337 28.451 -3.882 1.00 0.00 C ATOM 361 O VAL A 25 48.468 29.025 -4.961 1.00 0.00 O ATOM 362 CB VAL A 25 49.865 28.895 -1.943 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.001 29.383 -2.846 1.00 0.00 C ATOM 364 CG2 VAL A 25 49.991 29.564 -0.573 1.00 0.00 C ATOM 0 HA VAL A 25 48.446 30.284 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 25 49.936 27.814 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 25 51.960 29.147 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.933 28.889 -3.815 1.00 0.00 H new ATOM 0 HG13 VAL A 25 50.920 30.461 -2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 25 50.963 29.326 -0.140 1.00 0.00 H new ATOM 0 HG22 VAL A 25 49.898 30.644 -0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 25 49.202 29.199 0.084 1.00 0.00 H new ATOM 374 N LEU A 26 48.058 27.148 -3.767 1.00 0.00 N ATOM 375 CA LEU A 26 47.916 26.227 -4.883 1.00 0.00 C ATOM 376 C LEU A 26 46.904 26.714 -5.921 1.00 0.00 C ATOM 377 O LEU A 26 46.930 26.253 -7.060 1.00 0.00 O ATOM 378 CB LEU A 26 47.496 24.855 -4.349 1.00 0.00 C ATOM 379 CG LEU A 26 48.496 24.253 -3.352 1.00 0.00 C ATOM 380 CD1 LEU A 26 47.946 22.917 -2.849 1.00 0.00 C ATOM 381 CD2 LEU A 26 49.864 24.017 -3.996 1.00 0.00 C ATOM 0 H LEU A 26 47.922 26.698 -2.862 1.00 0.00 H new ATOM 0 HA LEU A 26 48.881 26.163 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.523 24.944 -3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 26 47.374 24.169 -5.188 1.00 0.00 H new ATOM 0 HG LEU A 26 48.626 24.957 -2.530 1.00 0.00 H new ATOM 0 HD11 LEU A 26 48.648 22.479 -2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.987 23.080 -2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 26 47.811 22.239 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 26 50.544 23.590 -3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 26 49.758 23.328 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 26 50.266 24.965 -4.355 1.00 0.00 H new ATOM 393 N SER A 27 46.019 27.640 -5.536 1.00 0.00 N ATOM 394 CA SER A 27 45.010 28.193 -6.424 1.00 0.00 C ATOM 395 C SER A 27 45.560 29.394 -7.185 1.00 0.00 C ATOM 396 O SER A 27 45.405 29.466 -8.401 1.00 0.00 O ATOM 397 CB SER A 27 43.785 28.592 -5.602 1.00 0.00 C ATOM 398 OG SER A 27 43.279 27.468 -4.916 1.00 0.00 O ATOM 0 H SER A 27 45.989 28.024 -4.592 1.00 0.00 H new ATOM 0 HA SER A 27 44.724 27.439 -7.157 1.00 0.00 H new ATOM 0 HB2 SER A 27 44.053 29.373 -4.890 1.00 0.00 H new ATOM 0 HB3 SER A 27 43.017 29.006 -6.255 1.00 0.00 H new ATOM 0 HG SER A 27 42.495 27.731 -4.390 1.00 0.00 H new ATOM 404 N THR A 28 46.189 30.338 -6.474 1.00 0.00 N ATOM 405 CA THR A 28 46.712 31.567 -7.054 1.00 0.00 C ATOM 406 C THR A 28 47.529 31.281 -8.310 1.00 0.00 C ATOM 407 O THR A 28 47.284 31.884 -9.351 1.00 0.00 O ATOM 408 CB THR A 28 47.566 32.305 -6.020 1.00 0.00 C ATOM 409 OG1 THR A 28 46.766 32.613 -4.901 1.00 0.00 O ATOM 410 CG2 THR A 28 48.138 33.601 -6.604 1.00 0.00 C ATOM 0 H THR A 28 46.347 30.263 -5.469 1.00 0.00 H new ATOM 0 HA THR A 28 45.870 32.197 -7.341 1.00 0.00 H new ATOM 0 HB THR A 28 48.397 31.662 -5.730 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.306 33.085 -4.233 1.00 0.00 H new ATOM 0 HG21 THR A 28 48.741 34.106 -5.849 1.00 0.00 H new ATOM 0 HG22 THR A 28 48.760 33.367 -7.468 1.00 0.00 H new ATOM 0 HG23 THR A 28 47.321 34.253 -6.911 1.00 0.00 H new ATOM 418 N VAL A 29 48.495 30.362 -8.198 1.00 0.00 N ATOM 419 CA VAL A 29 49.386 29.976 -9.276 1.00 0.00 C ATOM 420 C VAL A 29 48.630 29.654 -10.565 1.00 0.00 C ATOM 421 O VAL A 29 49.084 30.021 -11.647 1.00 0.00 O ATOM 422 CB VAL A 29 50.253 28.794 -8.829 1.00 0.00 C ATOM 423 CG1 VAL A 29 51.282 29.253 -7.792 1.00 0.00 C ATOM 424 CG2 VAL A 29 49.439 27.634 -8.251 1.00 0.00 C ATOM 0 H VAL A 29 48.676 29.859 -7.329 1.00 0.00 H new ATOM 0 HA VAL A 29 50.030 30.825 -9.503 1.00 0.00 H new ATOM 0 HB VAL A 29 50.753 28.426 -9.725 1.00 0.00 H new ATOM 0 HG11 VAL A 29 51.891 28.403 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 29 51.923 30.019 -8.229 1.00 0.00 H new ATOM 0 HG13 VAL A 29 50.766 29.664 -6.924 1.00 0.00 H new ATOM 0 HG21 VAL A 29 50.112 26.830 -7.954 1.00 0.00 H new ATOM 0 HG22 VAL A 29 48.880 27.979 -7.381 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.744 27.265 -9.006 1.00 0.00 H new ATOM 434 N SER A 30 47.482 28.979 -10.456 1.00 0.00 N ATOM 435 CA SER A 30 46.692 28.599 -11.614 1.00 0.00 C ATOM 436 C SER A 30 46.003 29.818 -12.219 1.00 0.00 C ATOM 437 O SER A 30 46.194 30.120 -13.396 1.00 0.00 O ATOM 438 CB SER A 30 45.705 27.489 -11.234 1.00 0.00 C ATOM 439 OG SER A 30 44.534 27.988 -10.626 1.00 0.00 O ATOM 0 H SER A 30 47.082 28.685 -9.565 1.00 0.00 H new ATOM 0 HA SER A 30 47.349 28.198 -12.386 1.00 0.00 H new ATOM 0 HB2 SER A 30 45.434 26.927 -12.128 1.00 0.00 H new ATOM 0 HB3 SER A 30 46.193 26.791 -10.554 1.00 0.00 H new ATOM 0 HG SER A 30 44.765 28.420 -9.777 1.00 0.00 H new ATOM 445 N CYS A 31 45.223 30.525 -11.398 1.00 0.00 N ATOM 446 CA CYS A 31 44.532 31.741 -11.796 1.00 0.00 C ATOM 447 C CYS A 31 45.462 32.954 -11.731 1.00 0.00 C ATOM 448 O CYS A 31 44.997 34.077 -11.545 1.00 0.00 O ATOM 449 CB CYS A 31 43.280 31.925 -10.930 1.00 0.00 C ATOM 450 SG CYS A 31 43.513 31.788 -9.135 1.00 0.00 S ATOM 0 H CYS A 31 45.055 30.261 -10.427 1.00 0.00 H new ATOM 0 HA CYS A 31 44.217 31.651 -12.836 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.857 32.906 -11.146 1.00 0.00 H new ATOM 0 HB3 CYS A 31 42.541 31.185 -11.236 1.00 0.00 H new ATOM 0 HG CYS A 31 44.173 30.701 -8.865 1.00 0.00 H new ATOM 455 N LYS A 32 46.774 32.736 -11.892 1.00 0.00 N ATOM 456 CA LYS A 32 47.769 33.784 -11.771 1.00 0.00 C ATOM 457 C LYS A 32 48.007 34.499 -13.097 1.00 0.00 C ATOM 458 O LYS A 32 48.157 35.717 -13.119 1.00 0.00 O ATOM 459 CB LYS A 32 49.062 33.149 -11.272 1.00 0.00 C ATOM 460 CG LYS A 32 50.064 34.214 -10.853 1.00 0.00 C ATOM 461 CD LYS A 32 50.840 34.807 -12.028 1.00 0.00 C ATOM 462 CE LYS A 32 51.796 35.877 -11.497 1.00 0.00 C ATOM 463 NZ LYS A 32 52.676 36.395 -12.558 1.00 0.00 N ATOM 0 H LYS A 32 47.166 31.820 -12.111 1.00 0.00 H new ATOM 0 HA LYS A 32 47.412 34.537 -11.068 1.00 0.00 H new ATOM 0 HB2 LYS A 32 48.848 32.494 -10.428 1.00 0.00 H new ATOM 0 HB3 LYS A 32 49.493 32.527 -12.057 1.00 0.00 H new ATOM 0 HG2 LYS A 32 49.537 35.014 -10.333 1.00 0.00 H new ATOM 0 HG3 LYS A 32 50.768 33.781 -10.142 1.00 0.00 H new ATOM 0 HD2 LYS A 32 51.397 34.026 -12.545 1.00 0.00 H new ATOM 0 HD3 LYS A 32 50.152 35.242 -12.754 1.00 0.00 H new ATOM 0 HE2 LYS A 32 51.221 36.698 -11.068 1.00 0.00 H new ATOM 0 HE3 LYS A 32 52.402 35.458 -10.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.310 37.118 -12.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.242 35.616 -12.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 52.098 36.818 -13.313 1.00 0.00 H new ATOM 477 N LEU A 33 48.068 33.729 -14.187 1.00 0.00 N ATOM 478 CA LEU A 33 48.345 34.220 -15.531 1.00 0.00 C ATOM 479 C LEU A 33 47.479 35.433 -15.875 1.00 0.00 C ATOM 480 O LEU A 33 48.006 36.532 -16.043 1.00 0.00 O ATOM 481 CB LEU A 33 48.144 33.077 -16.533 1.00 0.00 C ATOM 482 CG LEU A 33 48.392 33.502 -17.987 1.00 0.00 C ATOM 483 CD1 LEU A 33 49.832 33.976 -18.196 1.00 0.00 C ATOM 484 CD2 LEU A 33 48.122 32.308 -18.905 1.00 0.00 C ATOM 0 H LEU A 33 47.921 32.720 -14.153 1.00 0.00 H new ATOM 0 HA LEU A 33 49.380 34.558 -15.582 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.817 32.257 -16.280 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.127 32.695 -16.441 1.00 0.00 H new ATOM 0 HG LEU A 33 47.724 34.331 -18.221 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.971 34.269 -19.237 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.031 34.830 -17.549 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.520 33.167 -17.952 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.295 32.599 -19.941 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.790 31.488 -18.642 1.00 0.00 H new ATOM 0 HD23 LEU A 33 47.088 31.985 -18.787 1.00 0.00 H new ATOM 496 N ALA A 34 46.158 35.242 -15.968 1.00 0.00 N ATOM 497 CA ALA A 34 45.222 36.334 -16.202 1.00 0.00 C ATOM 498 C ALA A 34 45.053 37.205 -14.956 1.00 0.00 C ATOM 499 O ALA A 34 44.477 38.289 -15.026 1.00 0.00 O ATOM 500 CB ALA A 34 43.879 35.764 -16.657 1.00 0.00 C ATOM 0 H ALA A 34 45.715 34.327 -15.883 1.00 0.00 H new ATOM 0 HA ALA A 34 45.624 36.975 -16.987 1.00 0.00 H new ATOM 0 HB1 ALA A 34 43.178 36.580 -16.832 1.00 0.00 H new ATOM 0 HB2 ALA A 34 44.017 35.200 -17.579 1.00 0.00 H new ATOM 0 HB3 ALA A 34 43.483 35.105 -15.884 1.00 0.00 H new ATOM 506 N LYS A 35 45.578 36.719 -13.830 1.00 0.00 N ATOM 507 CA LYS A 35 45.617 37.372 -12.538 1.00 0.00 C ATOM 508 C LYS A 35 44.264 37.945 -12.126 1.00 0.00 C ATOM 509 O LYS A 35 44.168 39.097 -11.709 1.00 0.00 O ATOM 510 CB LYS A 35 46.741 38.408 -12.522 1.00 0.00 C ATOM 511 CG LYS A 35 47.220 38.710 -11.099 1.00 0.00 C ATOM 512 CD LYS A 35 47.722 37.446 -10.389 1.00 0.00 C ATOM 513 CE LYS A 35 48.364 37.786 -9.040 1.00 0.00 C ATOM 514 NZ LYS A 35 49.615 38.547 -9.199 1.00 0.00 N ATOM 0 H LYS A 35 46.014 35.797 -13.804 1.00 0.00 H new ATOM 0 HA LYS A 35 45.839 36.623 -11.778 1.00 0.00 H new ATOM 0 HB2 LYS A 35 47.578 38.044 -13.117 1.00 0.00 H new ATOM 0 HB3 LYS A 35 46.393 39.328 -12.991 1.00 0.00 H new ATOM 0 HG2 LYS A 35 48.020 39.450 -11.134 1.00 0.00 H new ATOM 0 HG3 LYS A 35 46.404 39.149 -10.526 1.00 0.00 H new ATOM 0 HD2 LYS A 35 46.891 36.757 -10.236 1.00 0.00 H new ATOM 0 HD3 LYS A 35 48.448 36.934 -11.021 1.00 0.00 H new ATOM 0 HE2 LYS A 35 47.662 38.365 -8.440 1.00 0.00 H new ATOM 0 HE3 LYS A 35 48.567 36.865 -8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 50.241 38.359 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 50.088 38.257 -10.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 49.400 39.564 -9.241 1.00 0.00 H new ATOM 528 N THR A 36 43.228 37.102 -12.184 1.00 0.00 N ATOM 529 CA THR A 36 42.004 37.344 -11.441 1.00 0.00 C ATOM 530 C THR A 36 42.259 37.081 -9.954 1.00 0.00 C ATOM 531 O THR A 36 41.479 37.515 -9.108 1.00 0.00 O ATOM 532 CB THR A 36 40.867 36.478 -11.998 1.00 0.00 C ATOM 533 OG1 THR A 36 39.664 36.792 -11.331 1.00 0.00 O ATOM 534 CG2 THR A 36 41.147 34.981 -11.843 1.00 0.00 C ATOM 0 H THR A 36 43.220 36.247 -12.741 1.00 0.00 H new ATOM 0 HA THR A 36 41.695 38.383 -11.552 1.00 0.00 H new ATOM 0 HB THR A 36 40.786 36.695 -13.063 1.00 0.00 H new ATOM 0 HG1 THR A 36 38.938 36.239 -11.689 1.00 0.00 H new ATOM 0 HG21 THR A 36 40.313 34.411 -12.252 1.00 0.00 H new ATOM 0 HG22 THR A 36 42.060 34.724 -12.380 1.00 0.00 H new ATOM 0 HG23 THR A 36 41.267 34.741 -10.787 1.00 0.00 H new