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 32 LYS NZ :NH3+ -113:sc= 0.167 (180deg=-0.454) USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0.611 (180deg=0.535) USER MOD Single : A 8 GLN : amide:sc= 0.0698 X(o=0.07,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0.238 (180deg=0.186) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 10:sc= 0.267 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0827) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.800 55.232 9.008 1.00 0.00 N ATOM 30 CA LEU A 3 66.049 54.255 7.962 1.00 0.00 C ATOM 31 C LEU A 3 65.448 52.887 8.286 1.00 0.00 C ATOM 32 O LEU A 3 65.253 52.084 7.377 1.00 0.00 O ATOM 33 CB LEU A 3 67.559 54.118 7.745 1.00 0.00 C ATOM 34 CG LEU A 3 68.238 55.437 7.354 1.00 0.00 C ATOM 35 CD1 LEU A 3 69.744 55.199 7.227 1.00 0.00 C ATOM 36 CD2 LEU A 3 67.706 55.976 6.024 1.00 0.00 C ATOM 0 HA LEU A 3 65.565 54.613 7.054 1.00 0.00 H new ATOM 0 HB2 LEU A 3 68.017 53.738 8.658 1.00 0.00 H new ATOM 0 HB3 LEU A 3 67.741 53.378 6.965 1.00 0.00 H new ATOM 0 HG LEU A 3 68.022 56.173 8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 3 70.237 56.130 6.949 1.00 0.00 H new ATOM 0 HD12 LEU A 3 70.139 54.850 8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 3 69.930 54.447 6.460 1.00 0.00 H new ATOM 0 HD21 LEU A 3 68.212 56.911 5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 3 67.893 55.247 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 3 66.634 56.154 6.106 1.00 0.00 H new ATOM 48 N ASP A 4 65.175 52.607 9.566 1.00 0.00 N ATOM 49 CA ASP A 4 64.592 51.354 10.004 1.00 0.00 C ATOM 50 C ASP A 4 63.074 51.466 10.007 1.00 0.00 C ATOM 51 O ASP A 4 62.383 50.451 10.035 1.00 0.00 O ATOM 52 CB ASP A 4 65.115 51.026 11.403 1.00 0.00 C ATOM 53 CG ASP A 4 64.636 49.659 11.881 1.00 0.00 C ATOM 54 OD1 ASP A 4 63.844 49.592 12.819 1.00 0.00 O ATOM 55 OD2 ASP A 4 65.139 48.583 11.210 1.00 0.00 O ATOM 0 H ASP A 4 65.359 53.259 10.329 1.00 0.00 H new ATOM 0 HA ASP A 4 64.873 50.551 9.322 1.00 0.00 H new ATOM 0 HB2 ASP A 4 66.205 51.048 11.398 1.00 0.00 H new ATOM 0 HB3 ASP A 4 64.784 51.793 12.104 1.00 0.00 H new ATOM 61 N THR A 5 62.555 52.698 10.011 1.00 0.00 N ATOM 62 CA THR A 5 61.133 52.934 10.151 1.00 0.00 C ATOM 63 C THR A 5 60.376 52.352 8.961 1.00 0.00 C ATOM 64 O THR A 5 59.379 51.655 9.138 1.00 0.00 O ATOM 65 CB THR A 5 60.861 54.432 10.302 1.00 0.00 C ATOM 66 OG1 THR A 5 61.557 54.927 11.423 1.00 0.00 O ATOM 67 CG2 THR A 5 59.369 54.704 10.487 1.00 0.00 C ATOM 0 H THR A 5 63.112 53.547 9.917 1.00 0.00 H new ATOM 0 HA THR A 5 60.777 52.431 11.050 1.00 0.00 H new ATOM 0 HB THR A 5 61.199 54.931 9.394 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.384 55.887 11.518 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.205 55.776 10.592 1.00 0.00 H new ATOM 0 HG22 THR A 5 58.822 54.336 9.619 1.00 0.00 H new ATOM 0 HG23 THR A 5 59.014 54.194 11.382 1.00 0.00 H new ATOM 75 N LEU A 6 60.861 52.633 7.747 1.00 0.00 N ATOM 76 CA LEU A 6 60.306 52.087 6.523 1.00 0.00 C ATOM 77 C LEU A 6 60.432 50.564 6.510 1.00 0.00 C ATOM 78 O LEU A 6 59.512 49.875 6.076 1.00 0.00 O ATOM 79 CB LEU A 6 61.043 52.691 5.325 1.00 0.00 C ATOM 80 CG LEU A 6 60.953 54.222 5.267 1.00 0.00 C ATOM 81 CD1 LEU A 6 61.767 54.719 4.071 1.00 0.00 C ATOM 82 CD2 LEU A 6 59.505 54.697 5.116 1.00 0.00 C ATOM 0 H LEU A 6 61.657 53.252 7.595 1.00 0.00 H new ATOM 0 HA LEU A 6 59.247 52.339 6.464 1.00 0.00 H new ATOM 0 HB2 LEU A 6 62.092 52.397 5.366 1.00 0.00 H new ATOM 0 HB3 LEU A 6 60.631 52.274 4.406 1.00 0.00 H new ATOM 0 HG LEU A 6 61.346 54.624 6.201 1.00 0.00 H new ATOM 0 HD11 LEU A 6 61.711 55.806 4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 62.807 54.415 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 6 61.364 54.291 3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 6 59.481 55.786 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 6 59.084 54.293 4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 6 58.918 54.350 5.966 1.00 0.00 H new ATOM 94 N LYS A 7 61.569 50.045 6.989 1.00 0.00 N ATOM 95 CA LYS A 7 61.844 48.617 7.031 1.00 0.00 C ATOM 96 C LYS A 7 60.845 47.910 7.943 1.00 0.00 C ATOM 97 O LYS A 7 60.317 46.858 7.590 1.00 0.00 O ATOM 98 CB LYS A 7 63.275 48.368 7.520 1.00 0.00 C ATOM 99 CG LYS A 7 64.321 49.170 6.740 1.00 0.00 C ATOM 100 CD LYS A 7 64.274 48.855 5.244 1.00 0.00 C ATOM 101 CE LYS A 7 65.389 49.590 4.496 1.00 0.00 C ATOM 102 NZ LYS A 7 65.223 51.051 4.569 1.00 0.00 N ATOM 0 H LYS A 7 62.327 50.617 7.361 1.00 0.00 H new ATOM 0 HA LYS A 7 61.742 48.213 6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.342 48.625 8.577 1.00 0.00 H new ATOM 0 HB3 LYS A 7 63.502 47.305 7.435 1.00 0.00 H new ATOM 0 HG2 LYS A 7 64.151 50.236 6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 65.315 48.947 7.128 1.00 0.00 H new ATOM 0 HD2 LYS A 7 64.375 47.781 5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 7 63.305 49.145 4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 7 66.355 49.312 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.395 49.276 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 65.925 51.511 3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 64.266 51.308 4.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.361 51.367 5.550 1.00 0.00 H new ATOM 116 N GLN A 8 60.588 48.503 9.113 1.00 0.00 N ATOM 117 CA GLN A 8 59.634 48.015 10.092 1.00 0.00 C ATOM 118 C GLN A 8 58.252 47.883 9.461 1.00 0.00 C ATOM 119 O GLN A 8 57.576 46.873 9.646 1.00 0.00 O ATOM 120 CB GLN A 8 59.615 48.991 11.272 1.00 0.00 C ATOM 121 CG GLN A 8 58.674 48.516 12.376 1.00 0.00 C ATOM 122 CD GLN A 8 58.729 49.443 13.586 1.00 0.00 C ATOM 123 OE1 GLN A 8 59.164 49.036 14.662 1.00 0.00 O ATOM 124 NE2 GLN A 8 58.285 50.690 13.412 1.00 0.00 N ATOM 0 H GLN A 8 61.056 49.361 9.406 1.00 0.00 H new ATOM 0 HA GLN A 8 59.925 47.026 10.446 1.00 0.00 H new ATOM 0 HB2 GLN A 8 60.623 49.098 11.673 1.00 0.00 H new ATOM 0 HB3 GLN A 8 59.303 49.976 10.926 1.00 0.00 H new ATOM 0 HG2 GLN A 8 57.654 48.473 11.994 1.00 0.00 H new ATOM 0 HG3 GLN A 8 58.945 47.504 12.677 1.00 0.00 H new ATOM 0 HE21 GLN A 8 57.933 50.983 12.501 1.00 0.00 H new ATOM 0 HE22 GLN A 8 58.298 51.349 14.190 1.00 0.00 H new ATOM 133 N PHE A 9 57.844 48.908 8.707 1.00 0.00 N ATOM 134 CA PHE A 9 56.562 48.930 8.024 1.00 0.00 C ATOM 135 C PHE A 9 56.588 48.062 6.769 1.00 0.00 C ATOM 136 O PHE A 9 55.554 47.519 6.386 1.00 0.00 O ATOM 137 CB PHE A 9 56.191 50.374 7.673 1.00 0.00 C ATOM 138 CG PHE A 9 56.147 51.351 8.833 1.00 0.00 C ATOM 139 CD1 PHE A 9 55.908 50.914 10.149 1.00 0.00 C ATOM 140 CD2 PHE A 9 56.291 52.724 8.575 1.00 0.00 C ATOM 141 CE1 PHE A 9 55.835 51.843 11.198 1.00 0.00 C ATOM 142 CE2 PHE A 9 56.201 53.653 9.622 1.00 0.00 C ATOM 143 CZ PHE A 9 55.983 53.213 10.935 1.00 0.00 C ATOM 0 H PHE A 9 58.403 49.748 8.557 1.00 0.00 H new ATOM 0 HA PHE A 9 55.806 48.517 8.692 1.00 0.00 H new ATOM 0 HB2 PHE A 9 56.907 50.744 6.939 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.214 50.370 7.190 1.00 0.00 H new ATOM 0 HD1 PHE A 9 55.780 49.861 10.352 1.00 0.00 H new ATOM 0 HD2 PHE A 9 56.472 53.066 7.567 1.00 0.00 H new ATOM 0 HE1 PHE A 9 55.665 51.503 12.209 1.00 0.00 H new ATOM 0 HE2 PHE A 9 56.300 54.709 9.416 1.00 0.00 H new ATOM 0 HZ PHE A 9 55.929 53.928 11.743 1.00 0.00 H new ATOM 153 N ALA A 10 57.756 47.922 6.131 1.00 0.00 N ATOM 154 CA ALA A 10 57.894 47.099 4.941 1.00 0.00 C ATOM 155 C ALA A 10 57.610 45.634 5.261 1.00 0.00 C ATOM 156 O ALA A 10 56.954 44.958 4.472 1.00 0.00 O ATOM 157 CB ALA A 10 59.288 47.269 4.339 1.00 0.00 C ATOM 0 H ALA A 10 58.620 48.375 6.428 1.00 0.00 H new ATOM 0 HA ALA A 10 57.161 47.427 4.204 1.00 0.00 H new ATOM 0 HB1 ALA A 10 59.378 46.647 3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 10 59.443 48.314 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.039 46.968 5.069 1.00 0.00 H new ATOM 163 N LYS A 11 58.071 45.153 6.423 1.00 0.00 N ATOM 164 CA LYS A 11 57.740 43.822 6.917 1.00 0.00 C ATOM 165 C LYS A 11 56.391 43.856 7.640 1.00 0.00 C ATOM 166 O LYS A 11 56.234 43.285 8.718 1.00 0.00 O ATOM 167 CB LYS A 11 58.878 43.281 7.793 1.00 0.00 C ATOM 168 CG LYS A 11 59.170 44.162 9.015 1.00 0.00 C ATOM 169 CD LYS A 11 60.252 43.548 9.910 1.00 0.00 C ATOM 170 CE LYS A 11 61.621 43.467 9.228 1.00 0.00 C ATOM 171 NZ LYS A 11 62.111 44.796 8.826 1.00 0.00 N ATOM 0 H LYS A 11 58.684 45.681 7.043 1.00 0.00 H new ATOM 0 HA LYS A 11 57.636 43.130 6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 58.623 42.276 8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 59.782 43.195 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 11 59.489 45.150 8.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 58.255 44.299 9.592 1.00 0.00 H new ATOM 0 HD2 LYS A 11 60.341 44.140 10.821 1.00 0.00 H new ATOM 0 HD3 LYS A 11 59.942 42.547 10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 11 62.338 43.005 9.906 1.00 0.00 H new ATOM 0 HE3 LYS A 11 61.552 42.824 8.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.075 44.710 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 61.484 45.191 8.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 62.120 45.427 9.652 1.00 0.00 H new ATOM 185 N GLY A 12 55.420 44.540 7.028 1.00 0.00 N ATOM 186 CA GLY A 12 54.110 44.805 7.595 1.00 0.00 C ATOM 187 C GLY A 12 53.082 45.203 6.547 1.00 0.00 C ATOM 188 O GLY A 12 52.022 44.591 6.442 1.00 0.00 O ATOM 0 H GLY A 12 55.536 44.934 6.094 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.760 43.916 8.121 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.194 45.601 8.335 1.00 0.00 H new ATOM 192 N VAL A 13 53.474 46.163 5.700 1.00 0.00 N ATOM 193 CA VAL A 13 53.008 46.220 4.333 1.00 0.00 C ATOM 194 C VAL A 13 53.609 45.023 3.582 1.00 0.00 C ATOM 195 O VAL A 13 53.403 44.874 2.381 1.00 0.00 O ATOM 196 CB VAL A 13 53.453 47.572 3.753 1.00 0.00 C ATOM 197 CG1 VAL A 13 53.065 47.747 2.285 1.00 0.00 C ATOM 198 CG2 VAL A 13 52.820 48.715 4.554 1.00 0.00 C ATOM 0 H VAL A 13 54.119 46.912 5.953 1.00 0.00 H new ATOM 0 HA VAL A 13 51.923 46.154 4.247 1.00 0.00 H new ATOM 0 HB VAL A 13 54.541 47.594 3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 13 53.406 48.720 1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 13 53.530 46.962 1.690 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.981 47.684 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 13 53.139 49.671 4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.734 48.640 4.499 1.00 0.00 H new ATOM 0 HG23 VAL A 13 53.136 48.648 5.595 1.00 0.00 H new ATOM 208 N GLY A 14 54.330 44.153 4.308 1.00 0.00 N ATOM 209 CA GLY A 14 54.908 42.922 3.812 1.00 0.00 C ATOM 210 C GLY A 14 54.207 41.736 4.466 1.00 0.00 C ATOM 211 O GLY A 14 54.326 40.617 3.979 1.00 0.00 O ATOM 0 H GLY A 14 54.527 44.307 5.297 1.00 0.00 H new ATOM 0 HA2 GLY A 14 54.803 42.869 2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 14 55.975 42.894 4.031 1.00 0.00 H new ATOM 215 N LYS A 15 53.465 41.984 5.553 1.00 0.00 N ATOM 216 CA LYS A 15 52.582 41.008 6.169 1.00 0.00 C ATOM 217 C LYS A 15 51.195 41.116 5.543 1.00 0.00 C ATOM 218 O LYS A 15 50.481 40.121 5.448 1.00 0.00 O ATOM 219 CB LYS A 15 52.506 41.256 7.673 1.00 0.00 C ATOM 220 CG LYS A 15 53.867 41.013 8.326 1.00 0.00 C ATOM 221 CD LYS A 15 53.808 41.411 9.801 1.00 0.00 C ATOM 222 CE LYS A 15 55.165 41.175 10.464 1.00 0.00 C ATOM 223 NZ LYS A 15 55.137 41.564 11.883 1.00 0.00 N ATOM 0 H LYS A 15 53.468 42.885 6.030 1.00 0.00 H new ATOM 0 HA LYS A 15 52.972 40.004 6.001 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.183 42.280 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 15 51.760 40.598 8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.143 39.963 8.233 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.636 41.591 7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 15 53.528 42.461 9.891 1.00 0.00 H new ATOM 0 HD3 LYS A 15 53.039 40.831 10.312 1.00 0.00 H new ATOM 0 HE2 LYS A 15 55.437 40.123 10.378 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.932 41.747 9.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 56.071 41.393 12.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 54.900 42.574 11.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 54.420 41.000 12.383 1.00 0.00 H new ATOM 237 N ASP A 16 50.829 42.321 5.091 1.00 0.00 N ATOM 238 CA ASP A 16 49.669 42.533 4.243 1.00 0.00 C ATOM 239 C ASP A 16 49.940 41.945 2.857 1.00 0.00 C ATOM 240 O ASP A 16 49.009 41.555 2.155 1.00 0.00 O ATOM 241 CB ASP A 16 49.387 44.035 4.156 1.00 0.00 C ATOM 242 CG ASP A 16 48.118 44.328 3.364 1.00 0.00 C ATOM 243 OD1 ASP A 16 47.047 44.432 3.960 1.00 0.00 O ATOM 244 OD2 ASP A 16 48.273 44.468 2.015 1.00 0.00 O ATOM 0 H ASP A 16 51.339 43.177 5.310 1.00 0.00 H new ATOM 0 HA ASP A 16 48.795 42.035 4.662 1.00 0.00 H new ATOM 0 HB2 ASP A 16 49.291 44.446 5.161 1.00 0.00 H new ATOM 0 HB3 ASP A 16 50.233 44.537 3.686 1.00 0.00 H new ATOM 250 N LEU A 17 51.221 41.882 2.476 1.00 0.00 N ATOM 251 CA LEU A 17 51.680 41.366 1.204 1.00 0.00 C ATOM 252 C LEU A 17 51.926 39.874 1.347 1.00 0.00 C ATOM 253 O LEU A 17 51.470 39.093 0.515 1.00 0.00 O ATOM 254 CB LEU A 17 52.975 42.080 0.810 1.00 0.00 C ATOM 255 CG LEU A 17 53.005 42.405 -0.682 1.00 0.00 C ATOM 256 CD1 LEU A 17 54.259 43.222 -0.996 1.00 0.00 C ATOM 257 CD2 LEU A 17 52.991 41.143 -1.547 1.00 0.00 C ATOM 0 H LEU A 17 51.984 42.202 3.073 1.00 0.00 H new ATOM 0 HA LEU A 17 50.932 41.538 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.074 43.000 1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.829 41.452 1.064 1.00 0.00 H new ATOM 0 HG LEU A 17 52.107 42.976 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 17 54.284 43.456 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.243 44.148 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 55.145 42.645 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 17 53.013 41.423 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.864 40.533 -1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.085 40.572 -1.343 1.00 0.00 H new ATOM 269 N VAL A 18 52.623 39.477 2.421 1.00 0.00 N ATOM 270 CA VAL A 18 52.748 38.052 2.700 1.00 0.00 C ATOM 271 C VAL A 18 51.368 37.490 3.045 1.00 0.00 C ATOM 272 O VAL A 18 51.102 36.316 2.796 1.00 0.00 O ATOM 273 CB VAL A 18 53.794 37.782 3.791 1.00 0.00 C ATOM 274 CG1 VAL A 18 53.682 36.358 4.346 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.199 37.945 3.202 1.00 0.00 C ATOM 0 H VAL A 18 53.089 40.098 3.082 1.00 0.00 H new ATOM 0 HA VAL A 18 53.113 37.535 1.813 1.00 0.00 H new ATOM 0 HB VAL A 18 53.615 38.494 4.597 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.439 36.207 5.115 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.692 36.213 4.778 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.835 35.640 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.942 37.754 3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.335 37.237 2.385 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.320 38.961 2.826 1.00 0.00 H new ATOM 285 N LYS A 19 50.479 38.342 3.568 1.00 0.00 N ATOM 286 CA LYS A 19 49.097 37.974 3.832 1.00 0.00 C ATOM 287 C LYS A 19 48.336 37.838 2.515 1.00 0.00 C ATOM 288 O LYS A 19 47.505 36.945 2.361 1.00 0.00 O ATOM 289 CB LYS A 19 48.456 39.027 4.734 1.00 0.00 C ATOM 290 CG LYS A 19 47.101 38.522 5.235 1.00 0.00 C ATOM 291 CD LYS A 19 46.403 39.563 6.109 1.00 0.00 C ATOM 292 CE LYS A 19 47.148 39.811 7.422 1.00 0.00 C ATOM 293 NZ LYS A 19 46.391 40.723 8.294 1.00 0.00 N ATOM 0 H LYS A 19 50.705 39.305 3.818 1.00 0.00 H new ATOM 0 HA LYS A 19 49.061 37.012 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.110 39.242 5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.327 39.960 4.185 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.466 38.276 4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.242 37.603 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 46.320 40.500 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 19 45.388 39.230 6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 19 47.312 38.864 7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 19 48.130 40.234 7.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 46.918 40.875 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 46.256 41.634 7.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 45.463 40.306 8.511 1.00 0.00 H new ATOM 307 N GLY A 20 48.641 38.727 1.565 1.00 0.00 N ATOM 308 CA GLY A 20 48.048 38.743 0.242 1.00 0.00 C ATOM 309 C GLY A 20 48.571 37.573 -0.581 1.00 0.00 C ATOM 310 O GLY A 20 47.802 36.910 -1.273 1.00 0.00 O ATOM 0 H GLY A 20 49.325 39.470 1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 20 46.962 38.685 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 20 48.282 39.683 -0.258 1.00 0.00 H new ATOM 314 N ALA A 21 49.876 37.304 -0.479 1.00 0.00 N ATOM 315 CA ALA A 21 50.467 36.110 -1.051 1.00 0.00 C ATOM 316 C ALA A 21 49.878 34.869 -0.389 1.00 0.00 C ATOM 317 O ALA A 21 49.711 33.842 -1.044 1.00 0.00 O ATOM 318 CB ALA A 21 51.985 36.152 -0.877 1.00 0.00 C ATOM 0 H ALA A 21 50.542 37.909 0.001 1.00 0.00 H new ATOM 0 HA ALA A 21 50.242 36.068 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.426 35.253 -1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.385 37.031 -1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.228 36.202 0.184 1.00 0.00 H new ATOM 324 N ALA A 22 49.552 34.974 0.905 1.00 0.00 N ATOM 325 CA ALA A 22 48.989 33.873 1.669 1.00 0.00 C ATOM 326 C ALA A 22 47.460 33.864 1.603 1.00 0.00 C ATOM 327 O ALA A 22 46.810 33.345 2.509 1.00 0.00 O ATOM 328 CB ALA A 22 49.481 33.943 3.115 1.00 0.00 C ATOM 0 H ALA A 22 49.675 35.830 1.446 1.00 0.00 H new ATOM 0 HA ALA A 22 49.329 32.937 1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 22 49.057 33.116 3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 22 50.569 33.875 3.133 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.169 34.888 3.560 1.00 0.00 H new ATOM 358 N VAL A 25 47.548 30.495 -2.373 1.00 0.00 N ATOM 359 CA VAL A 25 48.746 30.197 -3.138 1.00 0.00 C ATOM 360 C VAL A 25 48.424 29.191 -4.238 1.00 0.00 C ATOM 361 O VAL A 25 48.637 29.469 -5.416 1.00 0.00 O ATOM 362 CB VAL A 25 49.837 29.654 -2.204 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.112 29.344 -2.993 1.00 0.00 C ATOM 364 CG2 VAL A 25 50.167 30.672 -1.112 1.00 0.00 C ATOM 0 HA VAL A 25 49.114 31.110 -3.606 1.00 0.00 H new ATOM 0 HB VAL A 25 49.459 28.740 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 25 51.875 28.960 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.895 28.597 -3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.475 30.254 -3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 25 50.942 30.268 -0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 25 50.522 31.595 -1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 25 49.272 30.879 -0.526 1.00 0.00 H new ATOM 374 N LEU A 26 47.903 28.027 -3.839 1.00 0.00 N ATOM 375 CA LEU A 26 47.504 26.968 -4.748 1.00 0.00 C ATOM 376 C LEU A 26 46.434 27.463 -5.720 1.00 0.00 C ATOM 377 O LEU A 26 46.399 27.028 -6.869 1.00 0.00 O ATOM 378 CB LEU A 26 46.983 25.777 -3.940 1.00 0.00 C ATOM 379 CG LEU A 26 48.012 25.221 -2.946 1.00 0.00 C ATOM 380 CD1 LEU A 26 47.376 24.068 -2.169 1.00 0.00 C ATOM 381 CD2 LEU A 26 49.267 24.711 -3.658 1.00 0.00 C ATOM 0 H LEU A 26 47.747 27.798 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 26 48.369 26.657 -5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.089 26.080 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 26 46.685 24.984 -4.626 1.00 0.00 H new ATOM 0 HG LEU A 26 48.308 26.027 -2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 26 48.099 23.665 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.501 24.432 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 26 47.074 23.284 -2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 26 49.972 24.325 -2.921 1.00 0.00 H new ATOM 0 HD22 LEU A 26 48.994 23.915 -4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 26 49.730 25.529 -4.210 1.00 0.00 H new ATOM 393 N SER A 27 45.572 28.380 -5.266 1.00 0.00 N ATOM 394 CA SER A 27 44.547 28.978 -6.104 1.00 0.00 C ATOM 395 C SER A 27 45.170 29.918 -7.134 1.00 0.00 C ATOM 396 O SER A 27 44.722 29.947 -8.279 1.00 0.00 O ATOM 397 CB SER A 27 43.532 29.715 -5.228 1.00 0.00 C ATOM 398 OG SER A 27 42.503 30.247 -6.033 1.00 0.00 O ATOM 0 H SER A 27 45.572 28.723 -4.305 1.00 0.00 H new ATOM 0 HA SER A 27 44.029 28.190 -6.650 1.00 0.00 H new ATOM 0 HB2 SER A 27 43.112 29.032 -4.489 1.00 0.00 H new ATOM 0 HB3 SER A 27 44.026 30.516 -4.678 1.00 0.00 H new ATOM 0 HG SER A 27 41.855 30.717 -5.467 1.00 0.00 H new ATOM 404 N THR A 28 46.196 30.683 -6.738 1.00 0.00 N ATOM 405 CA THR A 28 46.830 31.631 -7.638 1.00 0.00 C ATOM 406 C THR A 28 47.534 30.916 -8.791 1.00 0.00 C ATOM 407 O THR A 28 47.543 31.424 -9.910 1.00 0.00 O ATOM 408 CB THR A 28 47.795 32.555 -6.890 1.00 0.00 C ATOM 409 OG1 THR A 28 47.089 33.257 -5.890 1.00 0.00 O ATOM 410 CG2 THR A 28 48.402 33.564 -7.872 1.00 0.00 C ATOM 0 H THR A 28 46.598 30.658 -5.801 1.00 0.00 H new ATOM 0 HA THR A 28 46.042 32.253 -8.064 1.00 0.00 H new ATOM 0 HB THR A 28 48.587 31.959 -6.437 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.705 33.848 -5.408 1.00 0.00 H new ATOM 0 HG21 THR A 28 49.089 34.222 -7.340 1.00 0.00 H new ATOM 0 HG22 THR A 28 48.943 33.031 -8.654 1.00 0.00 H new ATOM 0 HG23 THR A 28 47.606 34.158 -8.322 1.00 0.00 H new ATOM 418 N VAL A 29 48.112 29.738 -8.530 1.00 0.00 N ATOM 419 CA VAL A 29 48.745 28.928 -9.556 1.00 0.00 C ATOM 420 C VAL A 29 47.798 28.731 -10.742 1.00 0.00 C ATOM 421 O VAL A 29 48.252 28.613 -11.879 1.00 0.00 O ATOM 422 CB VAL A 29 49.175 27.586 -8.949 1.00 0.00 C ATOM 423 CG1 VAL A 29 49.784 26.675 -10.014 1.00 0.00 C ATOM 424 CG2 VAL A 29 50.219 27.803 -7.850 1.00 0.00 C ATOM 0 H VAL A 29 48.150 29.326 -7.598 1.00 0.00 H new ATOM 0 HA VAL A 29 49.632 29.439 -9.931 1.00 0.00 H new ATOM 0 HB VAL A 29 48.284 27.118 -8.531 1.00 0.00 H new ATOM 0 HG11 VAL A 29 50.081 25.730 -9.558 1.00 0.00 H new ATOM 0 HG12 VAL A 29 49.048 26.486 -10.795 1.00 0.00 H new ATOM 0 HG13 VAL A 29 50.659 27.158 -10.449 1.00 0.00 H new ATOM 0 HG21 VAL A 29 50.512 26.840 -7.431 1.00 0.00 H new ATOM 0 HG22 VAL A 29 51.094 28.297 -8.272 1.00 0.00 H new ATOM 0 HG23 VAL A 29 49.795 28.427 -7.063 1.00 0.00 H new ATOM 434 N SER A 30 46.486 28.708 -10.478 1.00 0.00 N ATOM 435 CA SER A 30 45.483 28.426 -11.488 1.00 0.00 C ATOM 436 C SER A 30 45.283 29.593 -12.444 1.00 0.00 C ATOM 437 O SER A 30 45.542 29.449 -13.638 1.00 0.00 O ATOM 438 CB SER A 30 44.176 28.006 -10.811 1.00 0.00 C ATOM 439 OG SER A 30 43.196 27.726 -11.786 1.00 0.00 O ATOM 0 H SER A 30 46.098 28.886 -9.552 1.00 0.00 H new ATOM 0 HA SER A 30 45.837 27.598 -12.103 1.00 0.00 H new ATOM 0 HB2 SER A 30 44.345 27.126 -10.190 1.00 0.00 H new ATOM 0 HB3 SER A 30 43.827 28.800 -10.151 1.00 0.00 H new ATOM 0 HG SER A 30 42.363 27.456 -11.345 1.00 0.00 H new ATOM 445 N CYS A 31 44.844 30.746 -11.931 1.00 0.00 N ATOM 446 CA CYS A 31 44.810 31.965 -12.725 1.00 0.00 C ATOM 447 C CYS A 31 46.173 32.227 -13.357 1.00 0.00 C ATOM 448 O CYS A 31 46.255 32.864 -14.402 1.00 0.00 O ATOM 449 CB CYS A 31 44.377 33.160 -11.863 1.00 0.00 C ATOM 450 SG CYS A 31 45.297 33.398 -10.323 1.00 0.00 S ATOM 0 H CYS A 31 44.510 30.855 -10.973 1.00 0.00 H new ATOM 0 HA CYS A 31 44.078 31.836 -13.523 1.00 0.00 H new ATOM 0 HB2 CYS A 31 44.467 34.067 -12.461 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.321 33.043 -11.619 1.00 0.00 H new ATOM 0 HG CYS A 31 46.337 32.618 -10.314 1.00 0.00 H new ATOM 455 N LYS A 32 47.242 31.745 -12.721 1.00 0.00 N ATOM 456 CA LYS A 32 48.569 32.277 -12.918 1.00 0.00 C ATOM 457 C LYS A 32 49.168 31.742 -14.210 1.00 0.00 C ATOM 458 O LYS A 32 50.162 31.018 -14.231 1.00 0.00 O ATOM 459 CB LYS A 32 49.390 32.007 -11.676 1.00 0.00 C ATOM 460 CG LYS A 32 50.722 32.737 -11.794 1.00 0.00 C ATOM 461 CD LYS A 32 51.464 32.555 -10.476 1.00 0.00 C ATOM 462 CE LYS A 32 52.930 32.967 -10.594 1.00 0.00 C ATOM 463 NZ LYS A 32 53.074 34.381 -10.974 1.00 0.00 N ATOM 0 H LYS A 32 47.200 30.973 -12.056 1.00 0.00 H new ATOM 0 HA LYS A 32 48.549 33.359 -13.048 1.00 0.00 H new ATOM 0 HB2 LYS A 32 48.853 32.344 -10.789 1.00 0.00 H new ATOM 0 HB3 LYS A 32 49.556 30.936 -11.560 1.00 0.00 H new ATOM 0 HG2 LYS A 32 51.307 32.336 -12.622 1.00 0.00 H new ATOM 0 HG3 LYS A 32 50.562 33.795 -12.001 1.00 0.00 H new ATOM 0 HD2 LYS A 32 50.980 33.149 -9.700 1.00 0.00 H new ATOM 0 HD3 LYS A 32 51.403 31.512 -10.164 1.00 0.00 H new ATOM 0 HE2 LYS A 32 53.433 32.794 -9.643 1.00 0.00 H new ATOM 0 HE3 LYS A 32 53.425 32.340 -11.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.485 34.444 -11.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 52.140 34.839 -10.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 53.699 34.861 -10.295 1.00 0.00 H new ATOM 477 N LEU A 33 48.525 32.161 -15.295 1.00 0.00 N ATOM 478 CA LEU A 33 49.027 32.052 -16.654 1.00 0.00 C ATOM 479 C LEU A 33 49.873 33.288 -16.959 1.00 0.00 C ATOM 480 O LEU A 33 51.027 33.162 -17.365 1.00 0.00 O ATOM 481 CB LEU A 33 47.855 31.933 -17.635 1.00 0.00 C ATOM 482 CG LEU A 33 46.946 30.734 -17.333 1.00 0.00 C ATOM 483 CD1 LEU A 33 45.782 30.733 -18.325 1.00 0.00 C ATOM 484 CD2 LEU A 33 47.703 29.409 -17.448 1.00 0.00 C ATOM 0 H LEU A 33 47.606 32.602 -15.247 1.00 0.00 H new ATOM 0 HA LEU A 33 49.643 31.159 -16.760 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.264 32.848 -17.601 1.00 0.00 H new ATOM 0 HB3 LEU A 33 48.244 31.842 -18.649 1.00 0.00 H new ATOM 0 HG LEU A 33 46.584 30.829 -16.309 1.00 0.00 H new ATOM 0 HD11 LEU A 33 45.129 29.885 -18.119 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.216 31.659 -18.223 1.00 0.00 H new ATOM 0 HD13 LEU A 33 46.170 30.655 -19.341 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.027 28.583 -17.227 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.092 29.299 -18.460 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.530 29.400 -16.739 1.00 0.00 H new ATOM 496 N ALA A 34 49.298 34.478 -16.743 1.00 0.00 N ATOM 497 CA ALA A 34 49.987 35.750 -16.918 1.00 0.00 C ATOM 498 C ALA A 34 49.416 36.844 -16.010 1.00 0.00 C ATOM 499 O ALA A 34 49.894 37.976 -16.039 1.00 0.00 O ATOM 500 CB ALA A 34 49.911 36.168 -18.387 1.00 0.00 C ATOM 0 H ALA A 34 48.330 34.579 -16.438 1.00 0.00 H new ATOM 0 HA ALA A 34 51.030 35.617 -16.629 1.00 0.00 H new ATOM 0 HB1 ALA A 34 50.426 37.119 -18.522 1.00 0.00 H new ATOM 0 HB2 ALA A 34 50.386 35.408 -19.007 1.00 0.00 H new ATOM 0 HB3 ALA A 34 48.867 36.275 -18.681 1.00 0.00 H new ATOM 506 N LYS A 35 48.403 36.509 -15.202 1.00 0.00 N ATOM 507 CA LYS A 35 47.744 37.413 -14.280 1.00 0.00 C ATOM 508 C LYS A 35 48.429 37.437 -12.921 1.00 0.00 C ATOM 509 O LYS A 35 48.611 38.514 -12.358 1.00 0.00 O ATOM 510 CB LYS A 35 46.251 37.088 -14.182 1.00 0.00 C ATOM 511 CG LYS A 35 46.030 35.585 -14.036 1.00 0.00 C ATOM 512 CD LYS A 35 44.689 35.241 -13.390 1.00 0.00 C ATOM 513 CE LYS A 35 43.639 34.866 -14.443 1.00 0.00 C ATOM 514 NZ LYS A 35 43.391 35.960 -15.402 1.00 0.00 N ATOM 0 H LYS A 35 48.014 35.566 -15.179 1.00 0.00 H new ATOM 0 HA LYS A 35 47.831 38.425 -14.676 1.00 0.00 H new ATOM 0 HB2 LYS A 35 45.817 37.608 -13.328 1.00 0.00 H new ATOM 0 HB3 LYS A 35 45.736 37.451 -15.072 1.00 0.00 H new ATOM 0 HG2 LYS A 35 46.084 35.118 -15.019 1.00 0.00 H new ATOM 0 HG3 LYS A 35 46.836 35.161 -13.437 1.00 0.00 H new ATOM 0 HD2 LYS A 35 44.821 34.412 -12.694 1.00 0.00 H new ATOM 0 HD3 LYS A 35 44.335 36.092 -12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.971 33.980 -14.984 1.00 0.00 H new ATOM 0 HE3 LYS A 35 42.706 34.604 -13.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 42.615 35.692 -16.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.130 36.823 -14.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 44.252 36.136 -15.958 1.00 0.00 H new ATOM 528 N THR A 36 48.746 36.261 -12.366 1.00 0.00 N ATOM 529 CA THR A 36 48.992 36.123 -10.941 1.00 0.00 C ATOM 530 C THR A 36 47.716 36.504 -10.177 1.00 0.00 C ATOM 531 O THR A 36 47.757 36.704 -8.966 1.00 0.00 O ATOM 532 CB THR A 36 50.228 36.933 -10.516 1.00 0.00 C ATOM 533 OG1 THR A 36 51.259 36.760 -11.467 1.00 0.00 O ATOM 534 CG2 THR A 36 50.760 36.470 -9.159 1.00 0.00 C ATOM 0 H THR A 36 48.836 35.392 -12.892 1.00 0.00 H new ATOM 0 HA THR A 36 49.226 35.087 -10.695 1.00 0.00 H new ATOM 0 HB THR A 36 49.928 37.979 -10.448 1.00 0.00 H new ATOM 0 HG1 THR A 36 52.045 37.278 -11.195 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.634 37.063 -8.889 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.986 36.598 -8.402 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.040 35.418 -9.218 1.00 0.00 H new