USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 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 1 GLY N :NH3+ -116:sc= 1.35 (180deg=0) USER MOD Set 1.2: A 4 ASN : amide:sc= 1.07 K(o=2.4,f=-4.9!) USER MOD Single : A 2 SER OG : rot 180:sc= 0.118 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -0.0683 (180deg=-0.417) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.185 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 69:sc= 0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.146 -6.006 6.923 1.00 0.00 N ATOM 2 CA GLY A 1 25.258 -4.538 7.080 1.00 0.00 C ATOM 3 C GLY A 1 23.907 -3.864 7.115 1.00 0.00 C ATOM 4 O GLY A 1 22.876 -4.532 7.228 1.00 0.00 O ATOM 0 H1 GLY A 1 25.525 -6.476 7.770 1.00 0.00 H new ATOM 0 H2 GLY A 1 24.147 -6.267 6.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.688 -6.308 6.088 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.799 -4.313 7.999 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.845 -4.130 6.257 1.00 0.00 H new ATOM 10 N SER A 2 23.911 -2.537 7.037 1.00 0.00 N ATOM 11 CA SER A 2 22.687 -1.757 7.054 1.00 0.00 C ATOM 12 C SER A 2 21.795 -2.103 5.865 1.00 0.00 C ATOM 13 O SER A 2 20.590 -2.331 6.025 1.00 0.00 O ATOM 14 CB SER A 2 23.030 -0.269 7.041 1.00 0.00 C ATOM 15 OG SER A 2 24.365 -0.059 7.481 1.00 0.00 O ATOM 0 H SER A 2 24.761 -1.978 6.961 1.00 0.00 H new ATOM 0 HA SER A 2 22.137 -1.996 7.964 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.907 0.129 6.034 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.339 0.274 7.686 1.00 0.00 H new ATOM 0 HG SER A 2 24.568 0.900 7.465 1.00 0.00 H new ATOM 21 N MET A 3 22.394 -2.158 4.683 1.00 0.00 N ATOM 22 CA MET A 3 21.671 -2.502 3.467 1.00 0.00 C ATOM 23 C MET A 3 21.634 -4.018 3.294 1.00 0.00 C ATOM 24 O MET A 3 22.215 -4.560 2.355 1.00 0.00 O ATOM 25 CB MET A 3 22.332 -1.849 2.249 1.00 0.00 C ATOM 26 CG MET A 3 21.348 -1.429 1.173 1.00 0.00 C ATOM 27 SD MET A 3 21.576 0.284 0.669 1.00 0.00 S ATOM 28 CE MET A 3 21.200 0.166 -1.077 1.00 0.00 C ATOM 0 H MET A 3 23.386 -1.967 4.541 1.00 0.00 H new ATOM 0 HA MET A 3 20.650 -2.129 3.550 1.00 0.00 H new ATOM 0 HB2 MET A 3 22.894 -0.974 2.577 1.00 0.00 H new ATOM 0 HB3 MET A 3 23.051 -2.547 1.819 1.00 0.00 H new ATOM 0 HG2 MET A 3 21.463 -2.079 0.305 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.331 -1.565 1.541 1.00 0.00 H new ATOM 0 HE1 MET A 3 21.296 1.149 -1.537 1.00 0.00 H new ATOM 0 HE2 MET A 3 21.894 -0.527 -1.553 1.00 0.00 H new ATOM 0 HE3 MET A 3 20.180 -0.197 -1.206 1.00 0.00 H new ATOM 38 N ASN A 4 20.958 -4.697 4.208 1.00 0.00 N ATOM 39 CA ASN A 4 20.904 -6.148 4.189 1.00 0.00 C ATOM 40 C ASN A 4 19.883 -6.646 3.174 1.00 0.00 C ATOM 41 O ASN A 4 18.735 -6.201 3.160 1.00 0.00 O ATOM 42 CB ASN A 4 20.570 -6.687 5.579 1.00 0.00 C ATOM 43 CG ASN A 4 21.654 -7.606 6.105 1.00 0.00 C ATOM 44 OD1 ASN A 4 22.827 -7.246 6.131 1.00 0.00 O ATOM 45 ND2 ASN A 4 21.266 -8.790 6.550 1.00 0.00 N ATOM 0 H ASN A 4 20.439 -4.265 4.972 1.00 0.00 H new ATOM 0 HA ASN A 4 21.886 -6.517 3.893 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.435 -5.854 6.268 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.624 -7.226 5.541 1.00 0.00 H new ATOM 0 HD21 ASN A 4 21.952 -9.441 6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.281 -9.052 6.511 1.00 0.00 H new ATOM 52 N ALA A 5 20.319 -7.574 2.331 1.00 0.00 N ATOM 53 CA ALA A 5 19.462 -8.172 1.310 1.00 0.00 C ATOM 54 C ALA A 5 18.203 -8.818 1.914 1.00 0.00 C ATOM 55 O ALA A 5 17.094 -8.555 1.441 1.00 0.00 O ATOM 56 CB ALA A 5 20.249 -9.182 0.480 1.00 0.00 C ATOM 0 H ALA A 5 21.273 -7.934 2.334 1.00 0.00 H new ATOM 0 HA ALA A 5 19.123 -7.369 0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 5 19.597 -9.619 -0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 5 21.084 -8.680 -0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 5 20.629 -9.970 1.130 1.00 0.00 H new ATOM 62 N PRO A 6 18.331 -9.672 2.964 1.00 0.00 N ATOM 63 CA PRO A 6 17.164 -10.280 3.621 1.00 0.00 C ATOM 64 C PRO A 6 16.190 -9.238 4.161 1.00 0.00 C ATOM 65 O PRO A 6 14.979 -9.471 4.218 1.00 0.00 O ATOM 66 CB PRO A 6 17.766 -11.086 4.775 1.00 0.00 C ATOM 67 CG PRO A 6 19.170 -11.347 4.362 1.00 0.00 C ATOM 68 CD PRO A 6 19.595 -10.146 3.566 1.00 0.00 C ATOM 0 HA PRO A 6 16.584 -10.883 2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.726 -10.528 5.711 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.221 -12.016 4.935 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.813 -11.487 5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.239 -12.256 3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 6 20.049 -9.384 4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.330 -10.408 2.805 1.00 0.00 H new ATOM 76 N ALA A 7 16.727 -8.081 4.539 1.00 0.00 N ATOM 77 CA ALA A 7 15.914 -6.997 5.072 1.00 0.00 C ATOM 78 C ALA A 7 15.070 -6.375 3.967 1.00 0.00 C ATOM 79 O ALA A 7 13.897 -6.058 4.171 1.00 0.00 O ATOM 80 CB ALA A 7 16.795 -5.945 5.728 1.00 0.00 C ATOM 0 H ALA A 7 17.724 -7.872 4.485 1.00 0.00 H new ATOM 0 HA ALA A 7 15.245 -7.405 5.829 1.00 0.00 H new ATOM 0 HB1 ALA A 7 16.172 -5.142 6.121 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.358 -6.399 6.543 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.487 -5.539 4.991 1.00 0.00 H new ATOM 86 N ARG A 8 15.671 -6.226 2.794 1.00 0.00 N ATOM 87 CA ARG A 8 14.979 -5.672 1.637 1.00 0.00 C ATOM 88 C ARG A 8 13.829 -6.581 1.217 1.00 0.00 C ATOM 89 O ARG A 8 12.740 -6.114 0.882 1.00 0.00 O ATOM 90 CB ARG A 8 15.954 -5.498 0.475 1.00 0.00 C ATOM 91 CG ARG A 8 15.698 -4.250 -0.344 1.00 0.00 C ATOM 92 CD ARG A 8 16.630 -3.122 0.062 1.00 0.00 C ATOM 93 NE ARG A 8 17.602 -2.820 -0.981 1.00 0.00 N ATOM 94 CZ ARG A 8 17.428 -1.883 -1.912 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.322 -1.145 -1.934 1.00 0.00 N ATOM 96 NH2 ARG A 8 18.360 -1.691 -2.832 1.00 0.00 N ATOM 0 H ARG A 8 16.642 -6.483 2.618 1.00 0.00 H new ATOM 0 HA ARG A 8 14.573 -4.698 1.911 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.971 -5.465 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.891 -6.370 -0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.833 -4.473 -1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.663 -3.934 -0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.045 -2.229 0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.153 -3.395 0.978 1.00 0.00 H new ATOM 0 HE ARG A 8 18.468 -3.359 -0.999 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.596 -1.293 -1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.200 -0.431 -2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.207 -2.259 -2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.231 -0.975 -3.547 1.00 0.00 H new ATOM 110 N ALA A 9 14.079 -7.883 1.251 1.00 0.00 N ATOM 111 CA ALA A 9 13.069 -8.865 0.877 1.00 0.00 C ATOM 112 C ALA A 9 11.871 -8.805 1.819 1.00 0.00 C ATOM 113 O ALA A 9 10.723 -8.897 1.387 1.00 0.00 O ATOM 114 CB ALA A 9 13.670 -10.259 0.869 1.00 0.00 C ATOM 0 H ALA A 9 14.973 -8.284 1.534 1.00 0.00 H new ATOM 0 HA ALA A 9 12.718 -8.628 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.905 -10.983 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.488 -10.298 0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.048 -10.498 1.863 1.00 0.00 H new ATOM 120 N ALA A 10 12.150 -8.620 3.104 1.00 0.00 N ATOM 121 CA ALA A 10 11.103 -8.549 4.114 1.00 0.00 C ATOM 122 C ALA A 10 10.247 -7.297 3.930 1.00 0.00 C ATOM 123 O ALA A 10 9.063 -7.282 4.270 1.00 0.00 O ATOM 124 CB ALA A 10 11.723 -8.569 5.504 1.00 0.00 C ATOM 0 H ALA A 10 13.096 -8.516 3.471 1.00 0.00 H new ATOM 0 HA ALA A 10 10.454 -9.418 4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.935 -8.516 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.289 -9.491 5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.390 -7.715 5.617 1.00 0.00 H new ATOM 130 N ALA A 11 10.851 -6.254 3.373 1.00 0.00 N ATOM 131 CA ALA A 11 10.159 -4.988 3.157 1.00 0.00 C ATOM 132 C ALA A 11 9.221 -5.074 1.959 1.00 0.00 C ATOM 133 O ALA A 11 8.247 -4.326 1.859 1.00 0.00 O ATOM 134 CB ALA A 11 11.168 -3.872 2.955 1.00 0.00 C ATOM 0 H ALA A 11 11.822 -6.260 3.062 1.00 0.00 H new ATOM 0 HA ALA A 11 9.559 -4.771 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.642 -2.931 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.800 -3.788 3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.787 -4.094 2.086 1.00 0.00 H new ATOM 140 N LYS A 12 9.519 -5.999 1.058 1.00 0.00 N ATOM 141 CA LYS A 12 8.717 -6.196 -0.141 1.00 0.00 C ATOM 142 C LYS A 12 7.304 -6.637 0.226 1.00 0.00 C ATOM 143 O LYS A 12 6.319 -6.050 -0.228 1.00 0.00 O ATOM 144 CB LYS A 12 9.370 -7.233 -1.060 1.00 0.00 C ATOM 145 CG LYS A 12 10.304 -6.625 -2.092 1.00 0.00 C ATOM 146 CD LYS A 12 9.546 -6.171 -3.328 1.00 0.00 C ATOM 147 CE LYS A 12 10.121 -4.883 -3.892 1.00 0.00 C ATOM 148 NZ LYS A 12 9.937 -3.734 -2.967 1.00 0.00 N ATOM 0 H LYS A 12 10.317 -6.630 1.136 1.00 0.00 H new ATOM 0 HA LYS A 12 8.659 -5.246 -0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.927 -7.946 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.590 -7.794 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.830 -5.777 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.061 -7.357 -2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.586 -6.952 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.495 -6.023 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.184 -5.019 -4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.642 -4.660 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.954 -2.846 -3.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.023 -3.824 -2.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.705 -3.727 -2.265 1.00 0.00 H new ATOM 162 N THR A 13 7.221 -7.660 1.066 1.00 0.00 N ATOM 163 CA THR A 13 5.945 -8.209 1.504 1.00 0.00 C ATOM 164 C THR A 13 5.189 -7.225 2.392 1.00 0.00 C ATOM 165 O THR A 13 3.960 -7.145 2.343 1.00 0.00 O ATOM 166 CB THR A 13 6.173 -9.520 2.270 1.00 0.00 C ATOM 167 OG1 THR A 13 7.581 -9.795 2.321 1.00 0.00 O ATOM 168 CG2 THR A 13 5.452 -10.674 1.590 1.00 0.00 C ATOM 0 H THR A 13 8.034 -8.132 1.462 1.00 0.00 H new ATOM 0 HA THR A 13 5.343 -8.400 0.616 1.00 0.00 H new ATOM 0 HB THR A 13 5.776 -9.413 3.279 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.734 -10.630 2.810 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.627 -11.593 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.382 -10.467 1.559 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.829 -10.790 0.574 1.00 0.00 H new ATOM 176 N ALA A 14 5.939 -6.468 3.191 1.00 0.00 N ATOM 177 CA ALA A 14 5.355 -5.498 4.112 1.00 0.00 C ATOM 178 C ALA A 14 4.536 -4.452 3.365 1.00 0.00 C ATOM 179 O ALA A 14 3.394 -4.165 3.731 1.00 0.00 O ATOM 180 CB ALA A 14 6.451 -4.830 4.935 1.00 0.00 C ATOM 0 H ALA A 14 6.958 -6.509 3.218 1.00 0.00 H new ATOM 0 HA ALA A 14 4.682 -6.030 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.004 -4.108 5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.989 -5.586 5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.145 -4.317 4.269 1.00 0.00 H new ATOM 186 N ALA A 15 5.116 -3.899 2.309 1.00 0.00 N ATOM 187 CA ALA A 15 4.432 -2.898 1.502 1.00 0.00 C ATOM 188 C ALA A 15 3.317 -3.537 0.683 1.00 0.00 C ATOM 189 O ALA A 15 2.232 -2.974 0.544 1.00 0.00 O ATOM 190 CB ALA A 15 5.414 -2.178 0.593 1.00 0.00 C ATOM 0 H ALA A 15 6.058 -4.126 1.991 1.00 0.00 H new ATOM 0 HA ALA A 15 3.987 -2.165 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.882 -1.435 -0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.174 -1.683 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.891 -2.899 -0.071 1.00 0.00 H new ATOM 196 N ASP A 16 3.590 -4.735 0.168 1.00 0.00 N ATOM 197 CA ASP A 16 2.635 -5.464 -0.663 1.00 0.00 C ATOM 198 C ASP A 16 1.312 -5.676 0.068 1.00 0.00 C ATOM 199 O ASP A 16 0.238 -5.409 -0.478 1.00 0.00 O ATOM 200 CB ASP A 16 3.228 -6.815 -1.081 1.00 0.00 C ATOM 201 CG ASP A 16 2.184 -7.778 -1.610 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.565 -7.476 -2.652 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.987 -8.843 -0.991 1.00 0.00 O ATOM 0 H ASP A 16 4.473 -5.224 0.314 1.00 0.00 H new ATOM 0 HA ASP A 16 2.436 -4.866 -1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.986 -6.652 -1.847 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.731 -7.266 -0.225 1.00 0.00 H new ATOM 208 N ALA A 17 1.399 -6.128 1.311 1.00 0.00 N ATOM 209 CA ALA A 17 0.215 -6.391 2.117 1.00 0.00 C ATOM 210 C ALA A 17 -0.610 -5.122 2.329 1.00 0.00 C ATOM 211 O ALA A 17 -1.839 -5.151 2.251 1.00 0.00 O ATOM 212 CB ALA A 17 0.609 -6.992 3.458 1.00 0.00 C ATOM 0 H ALA A 17 2.281 -6.321 1.785 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.403 -7.106 1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.287 -7.183 4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.142 -7.929 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.255 -6.296 3.993 1.00 0.00 H new ATOM 218 N LEU A 18 0.075 -4.009 2.569 1.00 0.00 N ATOM 219 CA LEU A 18 -0.592 -2.744 2.864 1.00 0.00 C ATOM 220 C LEU A 18 -1.283 -2.175 1.627 1.00 0.00 C ATOM 221 O LEU A 18 -2.345 -1.558 1.730 1.00 0.00 O ATOM 222 CB LEU A 18 0.408 -1.728 3.419 1.00 0.00 C ATOM 223 CG LEU A 18 -0.056 -0.984 4.673 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.693 -1.949 5.663 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.112 -0.254 5.314 1.00 0.00 C ATOM 0 H LEU A 18 1.094 -3.956 2.565 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.355 -2.942 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.341 -2.245 3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.629 -0.997 2.642 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.807 -0.249 4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.017 -1.401 6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.554 -2.430 5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.035 -2.707 5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.768 0.271 6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.883 -0.973 5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.525 0.465 4.606 1.00 0.00 H new ATOM 237 N ALA A 19 -0.681 -2.388 0.463 1.00 0.00 N ATOM 238 CA ALA A 19 -1.269 -1.944 -0.793 1.00 0.00 C ATOM 239 C ALA A 19 -2.640 -2.584 -0.990 1.00 0.00 C ATOM 240 O ALA A 19 -3.618 -1.907 -1.318 1.00 0.00 O ATOM 241 CB ALA A 19 -0.347 -2.274 -1.956 1.00 0.00 C ATOM 0 H ALA A 19 0.215 -2.866 0.364 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.397 -0.862 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.801 -1.936 -2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.610 -1.772 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.188 -3.351 -2.000 1.00 0.00 H new ATOM 247 N ALA A 20 -2.712 -3.885 -0.744 1.00 0.00 N ATOM 248 CA ALA A 20 -3.955 -4.626 -0.893 1.00 0.00 C ATOM 249 C ALA A 20 -4.945 -4.268 0.210 1.00 0.00 C ATOM 250 O ALA A 20 -6.148 -4.181 -0.027 1.00 0.00 O ATOM 251 CB ALA A 20 -3.685 -6.120 -0.891 1.00 0.00 C ATOM 0 H ALA A 20 -1.920 -4.450 -0.439 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.398 -4.349 -1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.625 -6.660 -1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.021 -6.371 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.214 -6.403 0.050 1.00 0.00 H new ATOM 257 N ALA A 21 -4.426 -4.049 1.411 1.00 0.00 N ATOM 258 CA ALA A 21 -5.257 -3.722 2.566 1.00 0.00 C ATOM 259 C ALA A 21 -6.087 -2.465 2.319 1.00 0.00 C ATOM 260 O ALA A 21 -7.287 -2.430 2.598 1.00 0.00 O ATOM 261 CB ALA A 21 -4.389 -3.546 3.801 1.00 0.00 C ATOM 0 H ALA A 21 -3.427 -4.092 1.613 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.947 -4.550 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.019 -3.302 4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.848 -4.471 4.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.677 -2.738 3.633 1.00 0.00 H new ATOM 267 N LYS A 22 -5.446 -1.436 1.787 1.00 0.00 N ATOM 268 CA LYS A 22 -6.126 -0.180 1.514 1.00 0.00 C ATOM 269 C LYS A 22 -7.028 -0.299 0.286 1.00 0.00 C ATOM 270 O LYS A 22 -8.009 0.440 0.148 1.00 0.00 O ATOM 271 CB LYS A 22 -5.112 0.947 1.331 1.00 0.00 C ATOM 272 CG LYS A 22 -4.637 1.539 2.645 1.00 0.00 C ATOM 273 CD LYS A 22 -3.860 2.824 2.440 1.00 0.00 C ATOM 274 CE LYS A 22 -2.971 3.125 3.639 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.754 3.608 4.809 1.00 0.00 N ATOM 0 H LYS A 22 -4.457 -1.446 1.536 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.757 0.057 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.252 0.568 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.559 1.735 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.496 1.733 3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.009 0.814 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.249 2.743 1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.553 3.650 2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.422 2.226 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.232 3.877 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.110 3.801 5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.258 4.481 4.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.442 2.881 5.091 1.00 0.00 H new ATOM 289 N LYS A 23 -6.703 -1.233 -0.600 1.00 0.00 N ATOM 290 CA LYS A 23 -7.536 -1.494 -1.764 1.00 0.00 C ATOM 291 C LYS A 23 -8.862 -2.108 -1.321 1.00 0.00 C ATOM 292 O LYS A 23 -9.918 -1.797 -1.875 1.00 0.00 O ATOM 293 CB LYS A 23 -6.797 -2.399 -2.765 1.00 0.00 C ATOM 294 CG LYS A 23 -7.456 -3.747 -3.018 1.00 0.00 C ATOM 295 CD LYS A 23 -7.562 -4.049 -4.505 1.00 0.00 C ATOM 296 CE LYS A 23 -8.626 -5.098 -4.782 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.683 -4.586 -5.695 1.00 0.00 N ATOM 0 H LYS A 23 -5.871 -1.820 -0.534 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.750 -0.554 -2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.709 -1.870 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.784 -2.569 -2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.880 -4.532 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.451 -3.755 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.800 -3.134 -5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.599 -4.398 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.161 -5.980 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.079 -5.413 -3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.390 -5.331 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.144 -3.760 -5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.255 -4.309 -6.601 1.00 0.00 H new ATOM 311 N THR A 24 -8.803 -2.961 -0.305 1.00 0.00 N ATOM 312 CA THR A 24 -10.002 -3.541 0.271 1.00 0.00 C ATOM 313 C THR A 24 -10.809 -2.478 1.013 1.00 0.00 C ATOM 314 O THR A 24 -12.025 -2.381 0.847 1.00 0.00 O ATOM 315 CB THR A 24 -9.646 -4.681 1.244 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.739 -5.597 0.615 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.889 -5.428 1.702 1.00 0.00 C ATOM 0 H THR A 24 -7.934 -3.264 0.135 1.00 0.00 H new ATOM 0 HA THR A 24 -10.601 -3.944 -0.545 1.00 0.00 H new ATOM 0 HB THR A 24 -9.172 -4.237 2.120 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.869 -5.164 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.602 -6.226 2.387 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.562 -4.737 2.210 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.395 -5.857 0.837 1.00 0.00 H new ATOM 325 N ALA A 25 -10.119 -1.677 1.821 1.00 0.00 N ATOM 326 CA ALA A 25 -10.762 -0.642 2.623 1.00 0.00 C ATOM 327 C ALA A 25 -11.587 0.316 1.765 1.00 0.00 C ATOM 328 O ALA A 25 -12.705 0.683 2.131 1.00 0.00 O ATOM 329 CB ALA A 25 -9.717 0.125 3.416 1.00 0.00 C ATOM 0 H ALA A 25 -9.107 -1.727 1.937 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.449 -1.135 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.206 0.896 4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.185 -0.561 4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.009 0.591 2.730 1.00 0.00 H new ATOM 335 N ALA A 26 -11.033 0.705 0.625 1.00 0.00 N ATOM 336 CA ALA A 26 -11.706 1.629 -0.280 1.00 0.00 C ATOM 337 C ALA A 26 -12.959 0.996 -0.879 1.00 0.00 C ATOM 338 O ALA A 26 -14.042 1.581 -0.830 1.00 0.00 O ATOM 339 CB ALA A 26 -10.758 2.066 -1.384 1.00 0.00 C ATOM 0 H ALA A 26 -10.116 0.394 0.303 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.010 2.505 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.272 2.756 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.893 2.563 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.428 1.193 -1.947 1.00 0.00 H new ATOM 345 N ASP A 27 -12.806 -0.210 -1.418 1.00 0.00 N ATOM 346 CA ASP A 27 -13.907 -0.902 -2.086 1.00 0.00 C ATOM 347 C ASP A 27 -15.025 -1.243 -1.107 1.00 0.00 C ATOM 348 O ASP A 27 -16.203 -1.066 -1.413 1.00 0.00 O ATOM 349 CB ASP A 27 -13.405 -2.177 -2.760 1.00 0.00 C ATOM 350 CG ASP A 27 -14.504 -2.922 -3.489 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.077 -2.364 -4.450 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.790 -4.078 -3.116 1.00 0.00 O ATOM 0 H ASP A 27 -11.929 -0.730 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.308 -0.228 -2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.614 -1.923 -3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.964 -2.832 -2.008 1.00 0.00 H new ATOM 357 N ALA A 28 -14.649 -1.724 0.075 1.00 0.00 N ATOM 358 CA ALA A 28 -15.623 -2.078 1.102 1.00 0.00 C ATOM 359 C ALA A 28 -16.465 -0.873 1.497 1.00 0.00 C ATOM 360 O ALA A 28 -17.675 -0.990 1.690 1.00 0.00 O ATOM 361 CB ALA A 28 -14.920 -2.657 2.319 1.00 0.00 C ATOM 0 H ALA A 28 -13.677 -1.877 0.345 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.291 -2.834 0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.659 -2.916 3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.368 -3.551 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.228 -1.919 2.725 1.00 0.00 H new ATOM 367 N ALA A 29 -15.823 0.286 1.595 1.00 0.00 N ATOM 368 CA ALA A 29 -16.518 1.516 1.942 1.00 0.00 C ATOM 369 C ALA A 29 -17.374 1.999 0.780 1.00 0.00 C ATOM 370 O ALA A 29 -18.496 2.456 0.973 1.00 0.00 O ATOM 371 CB ALA A 29 -15.524 2.593 2.350 1.00 0.00 C ATOM 0 H ALA A 29 -14.821 0.397 1.438 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.173 1.309 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.062 3.506 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.954 2.253 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.844 2.793 1.522 1.00 0.00 H new ATOM 377 N ALA A 30 -16.841 1.882 -0.432 1.00 0.00 N ATOM 378 CA ALA A 30 -17.549 2.316 -1.630 1.00 0.00 C ATOM 379 C ALA A 30 -18.812 1.488 -1.847 1.00 0.00 C ATOM 380 O ALA A 30 -19.861 2.021 -2.207 1.00 0.00 O ATOM 381 CB ALA A 30 -16.636 2.220 -2.843 1.00 0.00 C ATOM 0 H ALA A 30 -15.917 1.488 -0.610 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.846 3.356 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.176 2.547 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.764 2.857 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.313 1.187 -2.974 1.00 0.00 H new ATOM 387 N ALA A 31 -18.707 0.186 -1.610 1.00 0.00 N ATOM 388 CA ALA A 31 -19.838 -0.721 -1.766 1.00 0.00 C ATOM 389 C ALA A 31 -20.810 -0.602 -0.597 1.00 0.00 C ATOM 390 O ALA A 31 -21.923 -1.126 -0.645 1.00 0.00 O ATOM 391 CB ALA A 31 -19.348 -2.156 -1.900 1.00 0.00 C ATOM 0 H ALA A 31 -17.845 -0.268 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.370 -0.440 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.202 -2.823 -2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.701 -2.240 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.789 -2.434 -1.007 1.00 0.00 H new ATOM 397 N ALA A 32 -20.393 0.104 0.444 1.00 0.00 N ATOM 398 CA ALA A 32 -21.214 0.274 1.632 1.00 0.00 C ATOM 399 C ALA A 32 -22.127 1.484 1.498 1.00 0.00 C ATOM 400 O ALA A 32 -22.160 2.351 2.365 1.00 0.00 O ATOM 401 CB ALA A 32 -20.337 0.402 2.869 1.00 0.00 C ATOM 0 H ALA A 32 -19.487 0.570 0.489 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.842 -0.611 1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -20.967 0.529 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.733 -0.498 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.683 1.267 2.763 1.00 0.00 H new ATOM 407 N ALA A 33 -22.871 1.538 0.407 1.00 0.00 N ATOM 408 CA ALA A 33 -23.811 2.624 0.185 1.00 0.00 C ATOM 409 C ALA A 33 -25.153 2.294 0.821 1.00 0.00 C ATOM 410 O ALA A 33 -25.989 3.172 1.052 1.00 0.00 O ATOM 411 CB ALA A 33 -23.967 2.888 -1.304 1.00 0.00 C ATOM 0 H ALA A 33 -22.843 0.843 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 33 -23.424 3.529 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -24.674 3.704 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -23.001 3.161 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -24.339 1.989 -1.796 1.00 0.00 H new ATOM 417 N ALA A 34 -25.348 1.014 1.103 1.00 0.00 N ATOM 418 CA ALA A 34 -26.563 0.532 1.736 1.00 0.00 C ATOM 419 C ALA A 34 -26.287 0.145 3.184 1.00 0.00 C ATOM 420 O ALA A 34 -27.068 -0.570 3.814 1.00 0.00 O ATOM 421 CB ALA A 34 -27.119 -0.654 0.960 1.00 0.00 C ATOM 0 H ALA A 34 -24.668 0.282 0.899 1.00 0.00 H new ATOM 0 HA ALA A 34 -27.306 1.330 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -28.030 -1.009 1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -27.344 -0.347 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -26.381 -1.456 0.943 1.00 0.00 H new ATOM 427 N ALA A 35 -25.168 0.624 3.707 1.00 0.00 N ATOM 428 CA ALA A 35 -24.753 0.302 5.062 1.00 0.00 C ATOM 429 C ALA A 35 -24.161 1.529 5.732 1.00 0.00 C ATOM 430 O ALA A 35 -24.108 2.589 5.075 1.00 0.00 O ATOM 431 CB ALA A 35 -23.749 -0.838 5.053 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.752 1.435 6.906 1.00 0.00 O ATOM 0 H ALA A 35 -24.528 1.242 3.208 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.627 -0.017 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -23.449 -1.066 6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.204 -1.720 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -22.873 -0.547 4.474 1.00 0.00 H new TER 438 ALA A 35