USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.000443 (180deg=-0.0874) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -169:sc= 0.308 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot -69:sc= 0.0294 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= -0.0525 (180deg=-0.0525) USER MOD Single : A 36 THR OG1 : rot -47:sc= 0.56 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.166 53.310 6.826 1.00 0.00 N ATOM 30 CA LEU A 3 65.673 51.964 6.618 1.00 0.00 C ATOM 31 C LEU A 3 64.953 50.945 7.497 1.00 0.00 C ATOM 32 O LEU A 3 65.022 49.748 7.225 1.00 0.00 O ATOM 33 CB LEU A 3 67.178 51.935 6.898 1.00 0.00 C ATOM 34 CG LEU A 3 67.976 52.880 5.990 1.00 0.00 C ATOM 35 CD1 LEU A 3 69.445 52.853 6.416 1.00 0.00 C ATOM 36 CD2 LEU A 3 67.877 52.465 4.519 1.00 0.00 C ATOM 0 HA LEU A 3 65.486 51.688 5.580 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.353 52.206 7.939 1.00 0.00 H new ATOM 0 HB3 LEU A 3 67.547 50.918 6.767 1.00 0.00 H new ATOM 0 HG LEU A 3 67.560 53.882 6.090 1.00 0.00 H new ATOM 0 HD11 LEU A 3 70.022 53.522 5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 3 69.529 53.180 7.452 1.00 0.00 H new ATOM 0 HD13 LEU A 3 69.832 51.838 6.323 1.00 0.00 H new ATOM 0 HD21 LEU A 3 68.454 53.157 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 3 68.272 51.456 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 3 66.834 52.486 4.205 1.00 0.00 H new ATOM 48 N ASP A 4 64.263 51.409 8.543 1.00 0.00 N ATOM 49 CA ASP A 4 63.345 50.595 9.314 1.00 0.00 C ATOM 50 C ASP A 4 61.955 50.704 8.702 1.00 0.00 C ATOM 51 O ASP A 4 61.146 49.792 8.840 1.00 0.00 O ATOM 52 CB ASP A 4 63.335 51.098 10.758 1.00 0.00 C ATOM 53 CG ASP A 4 62.428 50.249 11.643 1.00 0.00 C ATOM 54 OD1 ASP A 4 61.392 50.738 12.088 1.00 0.00 O ATOM 55 OD2 ASP A 4 62.851 48.974 11.880 1.00 0.00 O ATOM 0 H ASP A 4 64.333 52.371 8.874 1.00 0.00 H new ATOM 0 HA ASP A 4 63.655 49.550 9.303 1.00 0.00 H new ATOM 0 HB2 ASP A 4 64.350 51.083 11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 4 62.999 52.135 10.780 1.00 0.00 H new ATOM 61 N THR A 5 61.672 51.849 8.072 1.00 0.00 N ATOM 62 CA THR A 5 60.320 52.243 7.721 1.00 0.00 C ATOM 63 C THR A 5 59.795 51.451 6.528 1.00 0.00 C ATOM 64 O THR A 5 58.743 50.823 6.619 1.00 0.00 O ATOM 65 CB THR A 5 60.284 53.750 7.456 1.00 0.00 C ATOM 66 OG1 THR A 5 60.748 54.435 8.599 1.00 0.00 O ATOM 67 CG2 THR A 5 58.865 54.219 7.139 1.00 0.00 C ATOM 0 H THR A 5 62.383 52.525 7.794 1.00 0.00 H new ATOM 0 HA THR A 5 59.659 52.016 8.557 1.00 0.00 H new ATOM 0 HB THR A 5 60.922 53.963 6.598 1.00 0.00 H new ATOM 0 HG1 THR A 5 60.728 55.401 8.432 1.00 0.00 H new ATOM 0 HG21 THR A 5 58.869 55.293 6.955 1.00 0.00 H new ATOM 0 HG22 THR A 5 58.500 53.701 6.252 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.212 53.998 7.983 1.00 0.00 H new ATOM 75 N LEU A 6 60.521 51.486 5.406 1.00 0.00 N ATOM 76 CA LEU A 6 60.161 50.736 4.216 1.00 0.00 C ATOM 77 C LEU A 6 60.184 49.238 4.513 1.00 0.00 C ATOM 78 O LEU A 6 59.362 48.487 3.992 1.00 0.00 O ATOM 79 CB LEU A 6 61.141 51.078 3.091 1.00 0.00 C ATOM 80 CG LEU A 6 61.173 52.574 2.750 1.00 0.00 C ATOM 81 CD1 LEU A 6 62.213 52.808 1.653 1.00 0.00 C ATOM 82 CD2 LEU A 6 59.810 53.071 2.262 1.00 0.00 C ATOM 0 H LEU A 6 61.373 52.037 5.305 1.00 0.00 H new ATOM 0 HA LEU A 6 59.152 51.005 3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 6 62.142 50.756 3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 6 60.870 50.514 2.198 1.00 0.00 H new ATOM 0 HG LEU A 6 61.430 53.126 3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 6 62.245 53.868 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 6 63.193 52.489 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 6 61.943 52.233 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 6 59.872 54.134 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 6 59.521 52.521 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 6 59.065 52.912 3.041 1.00 0.00 H new ATOM 94 N LYS A 7 61.123 48.818 5.367 1.00 0.00 N ATOM 95 CA LYS A 7 61.293 47.445 5.799 1.00 0.00 C ATOM 96 C LYS A 7 60.105 46.998 6.651 1.00 0.00 C ATOM 97 O LYS A 7 59.638 45.870 6.510 1.00 0.00 O ATOM 98 CB LYS A 7 62.606 47.360 6.578 1.00 0.00 C ATOM 99 CG LYS A 7 63.815 47.370 5.636 1.00 0.00 C ATOM 100 CD LYS A 7 63.786 48.557 4.668 1.00 0.00 C ATOM 101 CE LYS A 7 65.121 48.671 3.929 1.00 0.00 C ATOM 102 NZ LYS A 7 65.135 49.832 3.022 1.00 0.00 N ATOM 0 H LYS A 7 61.803 49.453 5.785 1.00 0.00 H new ATOM 0 HA LYS A 7 61.333 46.775 4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 7 62.675 48.199 7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.617 46.450 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 7 64.732 47.406 6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 7 63.838 46.440 5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 7 62.975 48.431 3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 7 63.586 49.478 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 7 65.932 48.762 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.302 47.760 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 66.053 49.882 2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 64.376 49.732 2.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 64.986 50.703 3.571 1.00 0.00 H new ATOM 116 N GLN A 8 59.608 47.888 7.518 1.00 0.00 N ATOM 117 CA GLN A 8 58.424 47.648 8.325 1.00 0.00 C ATOM 118 C GLN A 8 57.210 47.482 7.419 1.00 0.00 C ATOM 119 O GLN A 8 56.431 46.547 7.589 1.00 0.00 O ATOM 120 CB GLN A 8 58.232 48.822 9.290 1.00 0.00 C ATOM 121 CG GLN A 8 56.991 48.635 10.161 1.00 0.00 C ATOM 122 CD GLN A 8 56.826 49.794 11.138 1.00 0.00 C ATOM 123 OE1 GLN A 8 55.920 50.611 10.988 1.00 0.00 O ATOM 124 NE2 GLN A 8 57.701 49.862 12.145 1.00 0.00 N ATOM 0 H GLN A 8 60.028 48.804 7.675 1.00 0.00 H new ATOM 0 HA GLN A 8 58.543 46.732 8.904 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.112 48.919 9.925 1.00 0.00 H new ATOM 0 HB3 GLN A 8 58.144 49.749 8.724 1.00 0.00 H new ATOM 0 HG2 GLN A 8 56.107 48.560 9.528 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.068 47.698 10.713 1.00 0.00 H new ATOM 0 HE21 GLN A 8 58.437 49.161 12.229 1.00 0.00 H new ATOM 0 HE22 GLN A 8 57.633 50.615 12.830 1.00 0.00 H new ATOM 133 N PHE A 9 57.058 48.397 6.457 1.00 0.00 N ATOM 134 CA PHE A 9 55.953 48.379 5.514 1.00 0.00 C ATOM 135 C PHE A 9 56.050 47.158 4.605 1.00 0.00 C ATOM 136 O PHE A 9 55.054 46.467 4.401 1.00 0.00 O ATOM 137 CB PHE A 9 55.946 49.671 4.693 1.00 0.00 C ATOM 138 CG PHE A 9 55.823 50.968 5.474 1.00 0.00 C ATOM 139 CD1 PHE A 9 55.417 50.983 6.821 1.00 0.00 C ATOM 140 CD2 PHE A 9 56.073 52.182 4.813 1.00 0.00 C ATOM 141 CE1 PHE A 9 55.280 52.202 7.502 1.00 0.00 C ATOM 142 CE2 PHE A 9 55.916 53.401 5.489 1.00 0.00 C ATOM 143 CZ PHE A 9 55.523 53.411 6.835 1.00 0.00 C ATOM 0 H PHE A 9 57.706 49.172 6.316 1.00 0.00 H new ATOM 0 HA PHE A 9 55.016 48.315 6.067 1.00 0.00 H new ATOM 0 HB2 PHE A 9 56.866 49.710 4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.120 49.620 3.983 1.00 0.00 H new ATOM 0 HD1 PHE A 9 55.210 50.054 7.332 1.00 0.00 H new ATOM 0 HD2 PHE A 9 56.387 52.177 3.780 1.00 0.00 H new ATOM 0 HE1 PHE A 9 54.987 52.209 8.541 1.00 0.00 H new ATOM 0 HE2 PHE A 9 56.098 54.332 4.973 1.00 0.00 H new ATOM 0 HZ PHE A 9 55.408 54.349 7.357 1.00 0.00 H new ATOM 153 N ALA A 10 57.248 46.878 4.081 1.00 0.00 N ATOM 154 CA ALA A 10 57.499 45.675 3.306 1.00 0.00 C ATOM 155 C ALA A 10 57.250 44.440 4.170 1.00 0.00 C ATOM 156 O ALA A 10 56.679 43.462 3.694 1.00 0.00 O ATOM 157 CB ALA A 10 58.933 45.693 2.780 1.00 0.00 C ATOM 0 H ALA A 10 58.064 47.482 4.186 1.00 0.00 H new ATOM 0 HA ALA A 10 56.819 45.640 2.455 1.00 0.00 H new ATOM 0 HB1 ALA A 10 59.119 44.790 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 10 59.077 46.568 2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 10 59.628 45.734 3.619 1.00 0.00 H new ATOM 163 N LYS A 11 57.644 44.504 5.449 1.00 0.00 N ATOM 164 CA LYS A 11 57.353 43.475 6.431 1.00 0.00 C ATOM 165 C LYS A 11 55.927 43.667 6.956 1.00 0.00 C ATOM 166 O LYS A 11 55.664 43.546 8.150 1.00 0.00 O ATOM 167 CB LYS A 11 58.414 43.574 7.529 1.00 0.00 C ATOM 168 CG LYS A 11 58.460 42.332 8.421 1.00 0.00 C ATOM 169 CD LYS A 11 59.502 42.520 9.523 1.00 0.00 C ATOM 170 CE LYS A 11 60.932 42.447 8.984 1.00 0.00 C ATOM 171 NZ LYS A 11 61.914 42.521 10.078 1.00 0.00 N ATOM 0 H LYS A 11 58.180 45.286 5.826 1.00 0.00 H new ATOM 0 HA LYS A 11 57.394 42.473 6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 11 59.392 43.723 7.071 1.00 0.00 H new ATOM 0 HB3 LYS A 11 58.213 44.451 8.145 1.00 0.00 H new ATOM 0 HG2 LYS A 11 57.479 42.154 8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 11 58.704 41.454 7.824 1.00 0.00 H new ATOM 0 HD2 LYS A 11 59.347 43.484 10.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 59.364 41.754 10.286 1.00 0.00 H new ATOM 0 HE2 LYS A 11 61.069 41.518 8.431 1.00 0.00 H new ATOM 0 HE3 LYS A 11 61.102 43.264 8.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 62.876 42.469 9.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 61.797 43.419 10.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 61.764 41.727 10.733 1.00 0.00 H new ATOM 185 N GLY A 12 55.005 43.978 6.040 1.00 0.00 N ATOM 186 CA GLY A 12 53.591 44.141 6.320 1.00 0.00 C ATOM 187 C GLY A 12 52.816 44.067 5.014 1.00 0.00 C ATOM 188 O GLY A 12 51.788 43.397 4.951 1.00 0.00 O ATOM 0 H GLY A 12 55.237 44.126 5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.251 43.364 7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 53.412 45.098 6.810 1.00 0.00 H new ATOM 192 N VAL A 13 53.381 44.648 3.949 1.00 0.00 N ATOM 193 CA VAL A 13 53.078 44.237 2.593 1.00 0.00 C ATOM 194 C VAL A 13 53.987 43.049 2.271 1.00 0.00 C ATOM 195 O VAL A 13 54.609 42.964 1.214 1.00 0.00 O ATOM 196 CB VAL A 13 53.294 45.431 1.657 1.00 0.00 C ATOM 197 CG1 VAL A 13 52.809 45.139 0.237 1.00 0.00 C ATOM 198 CG2 VAL A 13 52.531 46.661 2.162 1.00 0.00 C ATOM 0 H VAL A 13 54.056 45.410 4.013 1.00 0.00 H new ATOM 0 HA VAL A 13 52.042 43.923 2.467 1.00 0.00 H new ATOM 0 HB VAL A 13 54.368 45.619 1.644 1.00 0.00 H new ATOM 0 HG11 VAL A 13 52.981 46.012 -0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 13 53.356 44.287 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.744 44.910 0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 13 52.698 47.497 1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.465 46.436 2.205 1.00 0.00 H new ATOM 0 HG23 VAL A 13 52.886 46.926 3.158 1.00 0.00 H new ATOM 208 N GLY A 14 54.056 42.133 3.237 1.00 0.00 N ATOM 209 CA GLY A 14 54.754 40.866 3.180 1.00 0.00 C ATOM 210 C GLY A 14 53.961 39.860 4.007 1.00 0.00 C ATOM 211 O GLY A 14 53.921 38.676 3.681 1.00 0.00 O ATOM 0 H GLY A 14 53.593 42.274 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 14 54.845 40.526 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 14 55.766 40.969 3.572 1.00 0.00 H new ATOM 215 N LYS A 15 53.296 40.357 5.057 1.00 0.00 N ATOM 216 CA LYS A 15 52.341 39.595 5.836 1.00 0.00 C ATOM 217 C LYS A 15 51.016 39.558 5.081 1.00 0.00 C ATOM 218 O LYS A 15 50.364 38.519 5.016 1.00 0.00 O ATOM 219 CB LYS A 15 52.151 40.256 7.198 1.00 0.00 C ATOM 220 CG LYS A 15 53.465 40.301 7.981 1.00 0.00 C ATOM 221 CD LYS A 15 53.242 41.022 9.310 1.00 0.00 C ATOM 222 CE LYS A 15 54.544 41.070 10.108 1.00 0.00 C ATOM 223 NZ LYS A 15 54.358 41.771 11.389 1.00 0.00 N ATOM 0 H LYS A 15 53.416 41.315 5.386 1.00 0.00 H new ATOM 0 HA LYS A 15 52.704 38.579 5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 15 51.770 41.268 7.064 1.00 0.00 H new ATOM 0 HB3 LYS A 15 51.403 39.707 7.770 1.00 0.00 H new ATOM 0 HG2 LYS A 15 53.829 39.289 8.161 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.230 40.816 7.400 1.00 0.00 H new ATOM 0 HD2 LYS A 15 52.881 42.034 9.127 1.00 0.00 H new ATOM 0 HD3 LYS A 15 52.472 40.509 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 15 54.897 40.056 10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.314 41.574 9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 55.258 41.788 11.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 54.044 42.746 11.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 53.640 41.275 11.955 1.00 0.00 H new ATOM 237 N ASP A 16 50.640 40.701 4.495 1.00 0.00 N ATOM 238 CA ASP A 16 49.486 40.827 3.622 1.00 0.00 C ATOM 239 C ASP A 16 49.682 40.028 2.332 1.00 0.00 C ATOM 240 O ASP A 16 48.708 39.748 1.635 1.00 0.00 O ATOM 241 CB ASP A 16 49.262 42.308 3.304 1.00 0.00 C ATOM 242 CG ASP A 16 48.686 43.065 4.497 1.00 0.00 C ATOM 243 OD1 ASP A 16 49.301 44.023 4.960 1.00 0.00 O ATOM 244 OD2 ASP A 16 47.487 42.613 4.966 1.00 0.00 O ATOM 0 H ASP A 16 51.146 41.578 4.623 1.00 0.00 H new ATOM 0 HA ASP A 16 48.610 40.423 4.129 1.00 0.00 H new ATOM 0 HB2 ASP A 16 50.207 42.763 3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 16 48.584 42.399 2.455 1.00 0.00 H new ATOM 250 N LEU A 17 50.929 39.658 2.017 1.00 0.00 N ATOM 251 CA LEU A 17 51.242 38.821 0.874 1.00 0.00 C ATOM 252 C LEU A 17 51.208 37.370 1.314 1.00 0.00 C ATOM 253 O LEU A 17 50.676 36.518 0.604 1.00 0.00 O ATOM 254 CB LEU A 17 52.628 39.158 0.323 1.00 0.00 C ATOM 255 CG LEU A 17 52.707 40.555 -0.307 1.00 0.00 C ATOM 256 CD1 LEU A 17 54.106 40.758 -0.892 1.00 0.00 C ATOM 257 CD2 LEU A 17 51.682 40.744 -1.428 1.00 0.00 C ATOM 0 H LEU A 17 51.748 39.938 2.557 1.00 0.00 H new ATOM 0 HA LEU A 17 50.509 38.996 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.359 39.089 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.905 38.414 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 17 52.492 41.282 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 17 54.172 41.748 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.848 40.670 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.296 40.000 -1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.777 41.748 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 17 51.861 40.009 -2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 17 50.677 40.610 -1.028 1.00 0.00 H new ATOM 269 N VAL A 18 51.760 37.099 2.501 1.00 0.00 N ATOM 270 CA VAL A 18 51.650 35.788 3.099 1.00 0.00 C ATOM 271 C VAL A 18 50.182 35.520 3.429 1.00 0.00 C ATOM 272 O VAL A 18 49.728 34.381 3.340 1.00 0.00 O ATOM 273 CB VAL A 18 52.553 35.716 4.335 1.00 0.00 C ATOM 274 CG1 VAL A 18 52.221 34.501 5.198 1.00 0.00 C ATOM 275 CG2 VAL A 18 54.018 35.622 3.900 1.00 0.00 C ATOM 0 H VAL A 18 52.284 37.776 3.056 1.00 0.00 H new ATOM 0 HA VAL A 18 51.984 35.013 2.410 1.00 0.00 H new ATOM 0 HB VAL A 18 52.386 36.620 4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 18 52.880 34.480 6.066 1.00 0.00 H new ATOM 0 HG12 VAL A 18 51.185 34.563 5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 18 52.361 33.591 4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 18 54.657 35.571 4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 18 54.161 34.726 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.280 36.502 3.312 1.00 0.00 H new ATOM 285 N LYS A 19 49.437 36.579 3.771 1.00 0.00 N ATOM 286 CA LYS A 19 48.002 36.502 4.006 1.00 0.00 C ATOM 287 C LYS A 19 47.275 36.237 2.692 1.00 0.00 C ATOM 288 O LYS A 19 46.274 35.524 2.663 1.00 0.00 O ATOM 289 CB LYS A 19 47.534 37.812 4.649 1.00 0.00 C ATOM 290 CG LYS A 19 46.055 37.797 5.060 1.00 0.00 C ATOM 291 CD LYS A 19 45.129 38.083 3.873 1.00 0.00 C ATOM 292 CE LYS A 19 43.657 38.077 4.298 1.00 0.00 C ATOM 293 NZ LYS A 19 43.335 39.194 5.203 1.00 0.00 N ATOM 0 H LYS A 19 49.822 37.516 3.891 1.00 0.00 H new ATOM 0 HA LYS A 19 47.774 35.679 4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 19 48.145 38.015 5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 19 47.700 38.631 3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 19 45.807 36.826 5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 19 45.887 38.541 5.839 1.00 0.00 H new ATOM 0 HD2 LYS A 19 45.380 39.051 3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 19 45.288 37.334 3.097 1.00 0.00 H new ATOM 0 HE2 LYS A 19 43.025 38.135 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 19 43.427 37.133 4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 42.306 39.242 5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 43.803 39.044 6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 43.669 40.086 4.786 1.00 0.00 H new ATOM 307 N GLY A 20 47.800 36.799 1.600 1.00 0.00 N ATOM 308 CA GLY A 20 47.275 36.589 0.266 1.00 0.00 C ATOM 309 C GLY A 20 47.539 35.152 -0.161 1.00 0.00 C ATOM 310 O GLY A 20 46.633 34.465 -0.627 1.00 0.00 O ATOM 0 H GLY A 20 48.610 37.418 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 20 46.205 36.795 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 20 47.744 37.280 -0.434 1.00 0.00 H new ATOM 314 N ALA A 21 48.782 34.698 0.032 1.00 0.00 N ATOM 315 CA ALA A 21 49.172 33.325 -0.225 1.00 0.00 C ATOM 316 C ALA A 21 48.467 32.368 0.733 1.00 0.00 C ATOM 317 O ALA A 21 48.203 31.225 0.368 1.00 0.00 O ATOM 318 CB ALA A 21 50.689 33.197 -0.104 1.00 0.00 C ATOM 0 H ALA A 21 49.544 35.284 0.373 1.00 0.00 H new ATOM 0 HA ALA A 21 48.871 33.055 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 21 50.984 32.165 -0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 21 51.169 33.853 -0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 21 50.999 33.481 0.902 1.00 0.00 H new ATOM 324 N ALA A 22 48.155 32.830 1.949 1.00 0.00 N ATOM 325 CA ALA A 22 47.496 31.991 2.942 1.00 0.00 C ATOM 326 C ALA A 22 46.124 31.535 2.450 1.00 0.00 C ATOM 327 O ALA A 22 45.696 30.425 2.761 1.00 0.00 O ATOM 328 CB ALA A 22 47.373 32.728 4.276 1.00 0.00 C ATOM 0 H ALA A 22 48.350 33.780 2.264 1.00 0.00 H new ATOM 0 HA ALA A 22 48.111 31.104 3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 22 46.878 32.084 5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 22 48.367 32.990 4.640 1.00 0.00 H new ATOM 0 HB3 ALA A 22 46.786 33.636 4.137 1.00 0.00 H new ATOM 358 N VAL A 25 47.866 29.327 -1.912 1.00 0.00 N ATOM 359 CA VAL A 25 49.214 29.595 -2.380 1.00 0.00 C ATOM 360 C VAL A 25 49.286 29.405 -3.891 1.00 0.00 C ATOM 361 O VAL A 25 49.601 30.342 -4.621 1.00 0.00 O ATOM 362 CB VAL A 25 50.214 28.672 -1.668 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.640 28.964 -2.143 1.00 0.00 C ATOM 364 CG2 VAL A 25 50.158 28.856 -0.150 1.00 0.00 C ATOM 0 HA VAL A 25 49.475 30.627 -2.147 1.00 0.00 H new ATOM 0 HB VAL A 25 49.940 27.646 -1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 25 52.337 28.302 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 25 51.707 28.798 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.893 30.001 -1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 25 50.878 28.189 0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 25 50.401 29.889 0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 25 49.155 28.622 0.208 1.00 0.00 H new ATOM 374 N LEU A 26 48.981 28.186 -4.349 1.00 0.00 N ATOM 375 CA LEU A 26 48.969 27.836 -5.758 1.00 0.00 C ATOM 376 C LEU A 26 48.050 28.773 -6.538 1.00 0.00 C ATOM 377 O LEU A 26 48.384 29.176 -7.651 1.00 0.00 O ATOM 378 CB LEU A 26 48.515 26.383 -5.923 1.00 0.00 C ATOM 379 CG LEU A 26 49.405 25.379 -5.176 1.00 0.00 C ATOM 380 CD1 LEU A 26 48.830 23.974 -5.364 1.00 0.00 C ATOM 381 CD2 LEU A 26 50.844 25.402 -5.699 1.00 0.00 C ATOM 0 H LEU A 26 48.733 27.410 -3.736 1.00 0.00 H new ATOM 0 HA LEU A 26 49.978 27.943 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 26 47.490 26.287 -5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 26 48.506 26.131 -6.983 1.00 0.00 H new ATOM 0 HG LEU A 26 49.422 25.656 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 49.454 23.252 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 26 47.817 23.939 -4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 26 48.808 23.729 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 26 51.444 24.679 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 26 50.850 25.145 -6.758 1.00 0.00 H new ATOM 0 HD23 LEU A 26 51.264 26.399 -5.565 1.00 0.00 H new ATOM 393 N SER A 27 46.904 29.131 -5.947 1.00 0.00 N ATOM 394 CA SER A 27 45.958 30.052 -6.552 1.00 0.00 C ATOM 395 C SER A 27 46.586 31.434 -6.709 1.00 0.00 C ATOM 396 O SER A 27 46.559 31.997 -7.801 1.00 0.00 O ATOM 397 CB SER A 27 44.684 30.117 -5.709 1.00 0.00 C ATOM 398 OG SER A 27 43.753 30.985 -6.318 1.00 0.00 O ATOM 0 H SER A 27 46.614 28.784 -5.033 1.00 0.00 H new ATOM 0 HA SER A 27 45.694 29.691 -7.546 1.00 0.00 H new ATOM 0 HB2 SER A 27 44.253 29.121 -5.606 1.00 0.00 H new ATOM 0 HB3 SER A 27 44.919 30.468 -4.704 1.00 0.00 H new ATOM 0 HG SER A 27 42.938 31.023 -5.776 1.00 0.00 H new ATOM 404 N THR A 28 47.157 31.974 -5.625 1.00 0.00 N ATOM 405 CA THR A 28 47.803 33.277 -5.646 1.00 0.00 C ATOM 406 C THR A 28 48.967 33.274 -6.635 1.00 0.00 C ATOM 407 O THR A 28 49.060 34.164 -7.477 1.00 0.00 O ATOM 408 CB THR A 28 48.268 33.665 -4.239 1.00 0.00 C ATOM 409 OG1 THR A 28 47.169 33.636 -3.354 1.00 0.00 O ATOM 410 CG2 THR A 28 48.855 35.080 -4.246 1.00 0.00 C ATOM 0 H THR A 28 47.180 31.515 -4.714 1.00 0.00 H new ATOM 0 HA THR A 28 47.082 34.025 -5.977 1.00 0.00 H new ATOM 0 HB THR A 28 49.031 32.956 -3.916 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.424 34.047 -2.502 1.00 0.00 H new ATOM 0 HG21 THR A 28 49.182 35.343 -3.240 1.00 0.00 H new ATOM 0 HG22 THR A 28 49.707 35.117 -4.925 1.00 0.00 H new ATOM 0 HG23 THR A 28 48.095 35.788 -4.578 1.00 0.00 H new ATOM 418 N VAL A 29 49.836 32.261 -6.542 1.00 0.00 N ATOM 419 CA VAL A 29 50.943 32.066 -7.467 1.00 0.00 C ATOM 420 C VAL A 29 50.430 31.941 -8.901 1.00 0.00 C ATOM 421 O VAL A 29 51.088 32.406 -9.830 1.00 0.00 O ATOM 422 CB VAL A 29 51.761 30.840 -7.040 1.00 0.00 C ATOM 423 CG1 VAL A 29 52.813 30.476 -8.091 1.00 0.00 C ATOM 424 CG2 VAL A 29 52.481 31.129 -5.720 1.00 0.00 C ATOM 0 H VAL A 29 49.784 31.550 -5.813 1.00 0.00 H new ATOM 0 HA VAL A 29 51.599 32.936 -7.438 1.00 0.00 H new ATOM 0 HB VAL A 29 51.067 30.007 -6.926 1.00 0.00 H new ATOM 0 HG11 VAL A 29 53.374 29.603 -7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 29 52.320 30.250 -9.036 1.00 0.00 H new ATOM 0 HG13 VAL A 29 53.495 31.315 -8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 29 53.060 30.255 -5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 29 53.150 31.980 -5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 29 51.747 31.358 -4.948 1.00 0.00 H new ATOM 434 N SER A 30 49.252 31.333 -9.085 1.00 0.00 N ATOM 435 CA SER A 30 48.652 31.192 -10.400 1.00 0.00 C ATOM 436 C SER A 30 48.131 32.537 -10.890 1.00 0.00 C ATOM 437 O SER A 30 48.597 33.051 -11.905 1.00 0.00 O ATOM 438 CB SER A 30 47.532 30.152 -10.349 1.00 0.00 C ATOM 439 OG SER A 30 47.038 29.913 -11.649 1.00 0.00 O ATOM 0 H SER A 30 48.699 30.931 -8.328 1.00 0.00 H new ATOM 0 HA SER A 30 49.408 30.849 -11.106 1.00 0.00 H new ATOM 0 HB2 SER A 30 47.905 29.224 -9.916 1.00 0.00 H new ATOM 0 HB3 SER A 30 46.727 30.503 -9.704 1.00 0.00 H new ATOM 0 HG SER A 30 46.322 29.245 -11.609 1.00 0.00 H new ATOM 445 N CYS A 31 47.169 33.103 -10.157 1.00 0.00 N ATOM 446 CA CYS A 31 46.586 34.394 -10.485 1.00 0.00 C ATOM 447 C CYS A 31 47.530 35.545 -10.126 1.00 0.00 C ATOM 448 O CYS A 31 47.079 36.677 -9.982 1.00 0.00 O ATOM 449 CB CYS A 31 45.238 34.534 -9.775 1.00 0.00 C ATOM 450 SG CYS A 31 45.358 34.776 -7.983 1.00 0.00 S ATOM 0 H CYS A 31 46.776 32.674 -9.319 1.00 0.00 H new ATOM 0 HA CYS A 31 46.427 34.446 -11.562 1.00 0.00 H new ATOM 0 HB2 CYS A 31 44.699 35.377 -10.208 1.00 0.00 H new ATOM 0 HB3 CYS A 31 44.644 33.641 -9.970 1.00 0.00 H new ATOM 0 HG CYS A 31 45.794 33.685 -7.426 1.00 0.00 H new ATOM 455 N LYS A 32 48.831 35.266 -9.978 1.00 0.00 N ATOM 456 CA LYS A 32 49.828 36.255 -9.612 1.00 0.00 C ATOM 457 C LYS A 32 50.430 36.922 -10.849 1.00 0.00 C ATOM 458 O LYS A 32 50.766 38.103 -10.807 1.00 0.00 O ATOM 459 CB LYS A 32 50.904 35.564 -8.782 1.00 0.00 C ATOM 460 CG LYS A 32 51.863 36.636 -8.293 1.00 0.00 C ATOM 461 CD LYS A 32 52.921 36.110 -7.331 1.00 0.00 C ATOM 462 CE LYS A 32 52.328 35.613 -6.011 1.00 0.00 C ATOM 463 NZ LYS A 32 53.390 35.234 -5.065 1.00 0.00 N ATOM 0 H LYS A 32 49.216 34.331 -10.113 1.00 0.00 H new ATOM 0 HA LYS A 32 49.360 37.047 -9.026 1.00 0.00 H new ATOM 0 HB2 LYS A 32 50.458 35.036 -7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 32 51.432 34.822 -9.380 1.00 0.00 H new ATOM 0 HG2 LYS A 32 52.357 37.090 -9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 32 51.294 37.424 -7.800 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.467 35.296 -7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.643 36.900 -7.125 1.00 0.00 H new ATOM 0 HE2 LYS A 32 51.706 36.393 -5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 32 51.681 34.756 -6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 52.962 34.900 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.968 34.474 -5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 53.992 36.059 -4.870 1.00 0.00 H new ATOM 477 N LEU A 33 50.573 36.171 -11.947 1.00 0.00 N ATOM 478 CA LEU A 33 51.046 36.701 -13.216 1.00 0.00 C ATOM 479 C LEU A 33 50.121 37.839 -13.629 1.00 0.00 C ATOM 480 O LEU A 33 50.570 38.965 -13.834 1.00 0.00 O ATOM 481 CB LEU A 33 51.072 35.579 -14.259 1.00 0.00 C ATOM 482 CG LEU A 33 51.497 36.066 -15.650 1.00 0.00 C ATOM 483 CD1 LEU A 33 52.920 36.631 -15.637 1.00 0.00 C ATOM 484 CD2 LEU A 33 51.434 34.892 -16.628 1.00 0.00 C ATOM 0 H LEU A 33 50.361 35.174 -11.973 1.00 0.00 H new ATOM 0 HA LEU A 33 52.061 37.089 -13.128 1.00 0.00 H new ATOM 0 HB2 LEU A 33 51.757 34.798 -13.928 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.082 35.128 -14.324 1.00 0.00 H new ATOM 0 HG LEU A 33 50.818 36.862 -15.956 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.187 36.966 -16.639 1.00 0.00 H new ATOM 0 HD12 LEU A 33 52.971 37.473 -14.947 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.616 35.856 -15.316 1.00 0.00 H new ATOM 0 HD21 LEU A 33 51.735 35.229 -17.620 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.107 34.103 -16.293 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.415 34.507 -16.669 1.00 0.00 H new ATOM 496 N ALA A 34 48.818 37.545 -13.668 1.00 0.00 N ATOM 497 CA ALA A 34 47.789 38.564 -13.633 1.00 0.00 C ATOM 498 C ALA A 34 47.609 38.973 -12.171 1.00 0.00 C ATOM 499 O ALA A 34 46.683 38.515 -11.506 1.00 0.00 O ATOM 500 CB ALA A 34 46.497 38.005 -14.232 1.00 0.00 C ATOM 0 H ALA A 34 48.457 36.593 -13.725 1.00 0.00 H new ATOM 0 HA ALA A 34 48.064 39.438 -14.223 1.00 0.00 H new ATOM 0 HB1 ALA A 34 45.722 38.771 -14.206 1.00 0.00 H new ATOM 0 HB2 ALA A 34 46.675 37.704 -15.264 1.00 0.00 H new ATOM 0 HB3 ALA A 34 46.172 37.141 -13.653 1.00 0.00 H new ATOM 506 N LYS A 35 48.531 39.809 -11.679 1.00 0.00 N ATOM 507 CA LYS A 35 48.684 40.211 -10.285 1.00 0.00 C ATOM 508 C LYS A 35 47.468 40.983 -9.772 1.00 0.00 C ATOM 509 O LYS A 35 47.555 41.707 -8.782 1.00 0.00 O ATOM 510 CB LYS A 35 49.977 41.031 -10.174 1.00 0.00 C ATOM 511 CG LYS A 35 50.478 41.289 -8.748 1.00 0.00 C ATOM 512 CD LYS A 35 50.823 39.997 -8.005 1.00 0.00 C ATOM 513 CE LYS A 35 51.256 40.348 -6.580 1.00 0.00 C ATOM 514 NZ LYS A 35 51.613 39.146 -5.810 1.00 0.00 N ATOM 0 H LYS A 35 49.228 40.246 -12.282 1.00 0.00 H new ATOM 0 HA LYS A 35 48.751 39.327 -9.651 1.00 0.00 H new ATOM 0 HB2 LYS A 35 50.762 40.515 -10.728 1.00 0.00 H new ATOM 0 HB3 LYS A 35 49.820 41.992 -10.664 1.00 0.00 H new ATOM 0 HG2 LYS A 35 51.360 41.929 -8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 35 49.714 41.832 -8.191 1.00 0.00 H new ATOM 0 HD2 LYS A 35 49.960 39.332 -7.984 1.00 0.00 H new ATOM 0 HD3 LYS A 35 51.622 39.466 -8.522 1.00 0.00 H new ATOM 0 HE2 LYS A 35 52.110 41.025 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 35 50.449 40.878 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 51.901 39.422 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 50.791 38.512 -5.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 52.400 38.654 -6.280 1.00 0.00 H new ATOM 528 N THR A 36 46.312 40.797 -10.411 1.00 0.00 N ATOM 529 CA THR A 36 45.056 41.293 -9.871 1.00 0.00 C ATOM 530 C THR A 36 44.530 40.325 -8.806 1.00 0.00 C ATOM 531 O THR A 36 43.344 40.354 -8.483 1.00 0.00 O ATOM 532 CB THR A 36 44.056 41.520 -11.014 1.00 0.00 C ATOM 533 OG1 THR A 36 42.903 42.169 -10.524 1.00 0.00 O ATOM 534 CG2 THR A 36 43.649 40.215 -11.704 1.00 0.00 C ATOM 0 H THR A 36 46.225 40.307 -11.301 1.00 0.00 H new ATOM 0 HA THR A 36 45.209 42.255 -9.381 1.00 0.00 H new ATOM 0 HB THR A 36 44.555 42.144 -11.755 1.00 0.00 H new ATOM 0 HG1 THR A 36 42.603 41.727 -9.702 1.00 0.00 H new ATOM 0 HG21 THR A 36 42.941 40.432 -12.504 1.00 0.00 H new ATOM 0 HG22 THR A 36 44.533 39.734 -12.122 1.00 0.00 H new ATOM 0 HG23 THR A 36 43.183 39.549 -10.978 1.00 0.00 H new