USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -138:sc= -3.01! (180deg=-6.33!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00413 X(o=-0.0041,f=0) USER MOD Single : A 30 ASN : amide:sc= -3.7! K(o=-3.7!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.374 -10.212 -0.852 1.00 0.00 N ATOM 2 CA ALA A 1 24.848 -10.044 -0.715 1.00 0.00 C ATOM 3 C ALA A 1 25.212 -8.539 -0.647 1.00 0.00 C ATOM 4 O ALA A 1 25.999 -8.157 0.196 1.00 0.00 O ATOM 5 CB ALA A 1 25.569 -10.751 -1.903 1.00 0.00 C ATOM 0 H1 ALA A 1 23.055 -10.990 -0.240 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.897 -9.332 -0.570 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.140 -10.431 -1.841 1.00 0.00 H new ATOM 0 HA ALA A 1 25.183 -10.508 0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.647 -10.627 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.324 -11.813 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.241 -10.308 -2.843 1.00 0.00 H new ATOM 13 N PRO A 2 24.657 -7.714 -1.526 1.00 0.00 N ATOM 14 CA PRO A 2 24.981 -6.272 -1.511 1.00 0.00 C ATOM 15 C PRO A 2 24.458 -5.641 -0.209 1.00 0.00 C ATOM 16 O PRO A 2 25.164 -4.922 0.471 1.00 0.00 O ATOM 17 CB PRO A 2 24.274 -5.686 -2.770 1.00 0.00 C ATOM 18 CG PRO A 2 23.583 -6.878 -3.507 1.00 0.00 C ATOM 19 CD PRO A 2 23.692 -8.117 -2.580 1.00 0.00 C ATOM 0 HA PRO A 2 26.052 -6.072 -1.541 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.540 -4.933 -2.484 1.00 0.00 H new ATOM 0 HB3 PRO A 2 24.996 -5.196 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 2 22.539 -6.646 -3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.067 -7.070 -4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.724 -8.378 -2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.045 -8.991 -3.127 1.00 0.00 H new ATOM 27 N GLY A 3 23.227 -5.907 0.139 1.00 0.00 N ATOM 28 CA GLY A 3 22.658 -5.326 1.391 1.00 0.00 C ATOM 29 C GLY A 3 22.382 -3.835 1.190 1.00 0.00 C ATOM 30 O GLY A 3 21.684 -3.213 1.966 1.00 0.00 O ATOM 0 H GLY A 3 22.590 -6.502 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 3 21.736 -5.843 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 3 23.354 -5.468 2.218 1.00 0.00 H new ATOM 34 N ALA A 4 22.921 -3.256 0.152 1.00 0.00 N ATOM 35 CA ALA A 4 22.686 -1.806 -0.096 1.00 0.00 C ATOM 36 C ALA A 4 21.209 -1.581 -0.421 1.00 0.00 C ATOM 37 O ALA A 4 20.442 -2.518 -0.512 1.00 0.00 O ATOM 38 CB ALA A 4 23.544 -1.344 -1.276 1.00 0.00 C ATOM 0 H ALA A 4 23.513 -3.724 -0.534 1.00 0.00 H new ATOM 0 HA ALA A 4 22.955 -1.236 0.793 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.372 -0.283 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.597 -1.507 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.275 -1.913 -2.166 1.00 0.00 H new ATOM 44 N LEU A 5 20.814 -0.343 -0.599 1.00 0.00 N ATOM 45 CA LEU A 5 19.387 -0.021 -0.920 1.00 0.00 C ATOM 46 C LEU A 5 18.480 -0.511 0.241 1.00 0.00 C ATOM 47 O LEU A 5 18.797 -1.504 0.862 1.00 0.00 O ATOM 48 CB LEU A 5 18.980 -0.711 -2.242 1.00 0.00 C ATOM 49 CG LEU A 5 20.071 -0.522 -3.311 1.00 0.00 C ATOM 50 CD1 LEU A 5 19.586 -1.134 -4.631 1.00 0.00 C ATOM 51 CD2 LEU A 5 20.367 0.979 -3.516 1.00 0.00 C ATOM 0 H LEU A 5 21.428 0.469 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 5 19.271 1.056 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.815 -1.774 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.037 -0.296 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 5 20.985 -1.016 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.353 -1.005 -5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.390 -2.197 -4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.670 -0.636 -4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.141 1.097 -4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.459 1.488 -3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.710 1.414 -2.577 1.00 0.00 H new ATOM 63 N PRO A 6 17.372 0.170 0.525 1.00 0.00 N ATOM 64 CA PRO A 6 16.481 -0.270 1.619 1.00 0.00 C ATOM 65 C PRO A 6 16.063 -1.735 1.388 1.00 0.00 C ATOM 66 O PRO A 6 16.462 -2.357 0.425 1.00 0.00 O ATOM 67 CB PRO A 6 15.264 0.699 1.571 1.00 0.00 C ATOM 68 CG PRO A 6 15.499 1.677 0.375 1.00 0.00 C ATOM 69 CD PRO A 6 16.918 1.394 -0.184 1.00 0.00 C ATOM 0 HA PRO A 6 16.960 -0.238 2.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.335 0.144 1.437 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.174 1.250 2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.745 1.526 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.416 2.713 0.704 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.894 1.240 -1.263 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.590 2.231 0.003 1.00 0.00 H new ATOM 77 N THR A 7 15.263 -2.283 2.271 1.00 0.00 N ATOM 78 CA THR A 7 14.811 -3.707 2.120 1.00 0.00 C ATOM 79 C THR A 7 13.381 -3.847 2.646 1.00 0.00 C ATOM 80 O THR A 7 12.939 -4.928 2.986 1.00 0.00 O ATOM 81 CB THR A 7 15.736 -4.625 2.927 1.00 0.00 C ATOM 82 OG1 THR A 7 15.704 -4.240 4.294 1.00 0.00 O ATOM 83 CG2 THR A 7 17.170 -4.516 2.399 1.00 0.00 C ATOM 0 H THR A 7 14.900 -1.804 3.095 1.00 0.00 H new ATOM 0 HA THR A 7 14.844 -3.987 1.067 1.00 0.00 H new ATOM 0 HB THR A 7 15.396 -5.656 2.827 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.293 -4.826 4.813 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.821 -5.171 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.195 -4.813 1.350 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.515 -3.486 2.493 1.00 0.00 H new ATOM 91 N TYR A 8 12.651 -2.759 2.719 1.00 0.00 N ATOM 92 CA TYR A 8 11.239 -2.808 3.225 1.00 0.00 C ATOM 93 C TYR A 8 10.387 -1.800 2.446 1.00 0.00 C ATOM 94 O TYR A 8 9.307 -1.431 2.857 1.00 0.00 O ATOM 95 CB TYR A 8 11.233 -2.437 4.706 1.00 0.00 C ATOM 96 CG TYR A 8 12.016 -1.155 4.891 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.393 0.079 4.673 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.364 -1.198 5.275 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.113 1.267 4.839 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.085 -0.009 5.441 1.00 0.00 C ATOM 101 CZ TYR A 8 13.459 1.224 5.223 1.00 0.00 C ATOM 102 OH TYR A 8 14.168 2.396 5.387 1.00 0.00 O ATOM 0 H TYR A 8 12.975 -1.831 2.448 1.00 0.00 H new ATOM 0 HA TYR A 8 10.830 -3.810 3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.210 -2.308 5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.676 -3.238 5.298 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.355 0.114 4.376 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.847 -2.149 5.443 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.630 2.218 4.671 1.00 0.00 H new ATOM 0 HE2 TYR A 8 15.123 -0.043 5.737 1.00 0.00 H new ATOM 0 HH TYR A 8 15.087 2.187 5.656 1.00 0.00 H new ATOM 112 N TRP A 9 10.868 -1.354 1.322 1.00 0.00 N ATOM 113 CA TRP A 9 10.104 -0.374 0.497 1.00 0.00 C ATOM 114 C TRP A 9 8.933 -1.068 -0.249 1.00 0.00 C ATOM 115 O TRP A 9 7.859 -0.510 -0.308 1.00 0.00 O ATOM 116 CB TRP A 9 11.084 0.297 -0.517 1.00 0.00 C ATOM 117 CG TRP A 9 11.175 1.775 -0.270 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.895 2.355 0.714 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.525 2.854 -0.991 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.737 3.728 0.631 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.903 4.081 -0.403 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.658 2.886 -2.092 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.438 5.298 -0.886 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.184 4.113 -2.584 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.578 5.316 -1.979 1.00 0.00 C ATOM 0 H TRP A 9 11.770 -1.629 0.933 1.00 0.00 H new ATOM 0 HA TRP A 9 9.670 0.386 1.147 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.073 -0.153 -0.427 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.742 0.114 -1.536 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.495 1.834 1.445 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.184 4.395 1.260 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.353 1.963 -2.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.742 6.222 -0.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.514 4.131 -3.431 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.213 6.257 -2.363 1.00 0.00 H new ATOM 136 N PRO A 10 9.155 -2.235 -0.830 1.00 0.00 N ATOM 137 CA PRO A 10 8.089 -2.922 -1.592 1.00 0.00 C ATOM 138 C PRO A 10 6.796 -3.056 -0.768 1.00 0.00 C ATOM 139 O PRO A 10 5.718 -2.809 -1.276 1.00 0.00 O ATOM 140 CB PRO A 10 8.704 -4.297 -1.973 1.00 0.00 C ATOM 141 CG PRO A 10 10.241 -4.155 -1.766 1.00 0.00 C ATOM 142 CD PRO A 10 10.445 -2.968 -0.792 1.00 0.00 C ATOM 0 HA PRO A 10 7.785 -2.364 -2.477 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.298 -5.092 -1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.472 -4.555 -3.006 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.663 -5.072 -1.354 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.745 -3.970 -2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.675 -3.315 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.273 -2.333 -1.107 1.00 0.00 H new ATOM 150 N TRP A 11 6.869 -3.432 0.489 1.00 0.00 N ATOM 151 CA TRP A 11 5.607 -3.551 1.283 1.00 0.00 C ATOM 152 C TRP A 11 5.061 -2.135 1.538 1.00 0.00 C ATOM 153 O TRP A 11 3.871 -1.918 1.607 1.00 0.00 O ATOM 154 CB TRP A 11 5.884 -4.297 2.615 1.00 0.00 C ATOM 155 CG TRP A 11 6.357 -3.340 3.656 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.638 -3.141 4.019 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.555 -2.430 4.447 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.675 -2.151 4.983 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.408 -1.686 5.285 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.176 -2.185 4.515 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.904 -0.723 6.161 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.671 -1.223 5.395 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.533 -0.493 6.215 1.00 0.00 C ATOM 0 H TRP A 11 7.729 -3.657 0.989 1.00 0.00 H new ATOM 0 HA TRP A 11 4.864 -4.129 0.734 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.977 -4.796 2.956 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.634 -5.072 2.456 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.494 -3.667 3.623 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.531 -1.806 5.418 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.500 -2.743 3.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.575 -0.160 6.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.607 -1.044 5.441 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.136 0.250 6.891 1.00 0.00 H new ATOM 174 N LEU A 12 5.944 -1.177 1.691 1.00 0.00 N ATOM 175 CA LEU A 12 5.504 0.227 1.953 1.00 0.00 C ATOM 176 C LEU A 12 4.864 0.796 0.686 1.00 0.00 C ATOM 177 O LEU A 12 3.770 1.323 0.718 1.00 0.00 O ATOM 178 CB LEU A 12 6.723 1.075 2.358 1.00 0.00 C ATOM 179 CG LEU A 12 6.302 2.513 2.738 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.436 2.522 4.022 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.569 3.354 2.962 1.00 0.00 C ATOM 0 H LEU A 12 6.954 -1.310 1.645 1.00 0.00 H new ATOM 0 HA LEU A 12 4.774 0.245 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.231 0.607 3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.436 1.108 1.535 1.00 0.00 H new ATOM 0 HG LEU A 12 5.705 2.932 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.155 3.547 4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.537 1.928 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.006 2.097 4.848 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.287 4.372 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.159 2.916 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.161 3.371 2.047 1.00 0.00 H new ATOM 193 N CYS A 13 5.527 0.684 -0.437 1.00 0.00 N ATOM 194 CA CYS A 13 4.939 1.207 -1.705 1.00 0.00 C ATOM 195 C CYS A 13 3.563 0.572 -1.895 1.00 0.00 C ATOM 196 O CYS A 13 2.609 1.222 -2.269 1.00 0.00 O ATOM 197 CB CYS A 13 5.844 0.837 -2.883 1.00 0.00 C ATOM 198 SG CYS A 13 5.166 1.538 -4.407 1.00 0.00 S ATOM 0 H CYS A 13 6.447 0.254 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 13 4.848 2.292 -1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.852 1.215 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.920 -0.247 -2.971 1.00 0.00 H new ATOM 0 HG CYS A 13 5.935 1.226 -5.408 1.00 0.00 H new ATOM 204 N ALA A 14 3.457 -0.696 -1.606 1.00 0.00 N ATOM 205 CA ALA A 14 2.143 -1.379 -1.732 1.00 0.00 C ATOM 206 C ALA A 14 1.217 -0.839 -0.643 1.00 0.00 C ATOM 207 O ALA A 14 0.045 -0.645 -0.855 1.00 0.00 O ATOM 208 CB ALA A 14 2.329 -2.888 -1.544 1.00 0.00 C ATOM 0 H ALA A 14 4.225 -1.287 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 14 1.715 -1.195 -2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.365 -3.388 -1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.010 -3.268 -2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.745 -3.083 -0.556 1.00 0.00 H new ATOM 214 N ALA A 15 1.745 -0.594 0.522 1.00 0.00 N ATOM 215 CA ALA A 15 0.905 -0.064 1.631 1.00 0.00 C ATOM 216 C ALA A 15 0.285 1.272 1.207 1.00 0.00 C ATOM 217 O ALA A 15 -0.781 1.644 1.653 1.00 0.00 O ATOM 218 CB ALA A 15 1.776 0.137 2.877 1.00 0.00 C ATOM 0 H ALA A 15 2.727 -0.739 0.755 1.00 0.00 H new ATOM 0 HA ALA A 15 0.108 -0.772 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.163 0.525 3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.212 -0.817 3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.573 0.846 2.653 1.00 0.00 H new ATOM 224 N ALA A 16 0.955 1.998 0.354 1.00 0.00 N ATOM 225 CA ALA A 16 0.422 3.318 -0.098 1.00 0.00 C ATOM 226 C ALA A 16 -0.769 3.113 -1.040 1.00 0.00 C ATOM 227 O ALA A 16 -1.841 3.641 -0.820 1.00 0.00 O ATOM 228 CB ALA A 16 1.525 4.081 -0.835 1.00 0.00 C ATOM 0 H ALA A 16 1.853 1.734 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 16 0.093 3.887 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.141 5.045 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.369 4.238 -0.164 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.852 3.503 -1.700 1.00 0.00 H new ATOM 234 N GLN A 17 -0.594 2.352 -2.088 1.00 0.00 N ATOM 235 CA GLN A 17 -1.725 2.125 -3.037 1.00 0.00 C ATOM 236 C GLN A 17 -2.811 1.314 -2.337 1.00 0.00 C ATOM 237 O GLN A 17 -3.982 1.624 -2.418 1.00 0.00 O ATOM 238 CB GLN A 17 -1.222 1.360 -4.263 1.00 0.00 C ATOM 239 CG GLN A 17 -0.130 2.174 -4.960 1.00 0.00 C ATOM 240 CD GLN A 17 0.452 1.362 -6.118 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.364 1.764 -7.261 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.046 0.227 -5.869 1.00 0.00 N ATOM 0 H GLN A 17 0.278 1.880 -2.328 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.133 3.084 -3.356 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.830 0.388 -3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.046 1.173 -4.951 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.542 3.112 -5.331 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.657 2.430 -4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.120 -0.110 -4.909 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.437 -0.323 -6.634 1.00 0.00 H new ATOM 251 N VAL A 18 -2.429 0.283 -1.637 1.00 0.00 N ATOM 252 CA VAL A 18 -3.430 -0.550 -0.910 1.00 0.00 C ATOM 253 C VAL A 18 -4.264 0.368 -0.005 1.00 0.00 C ATOM 254 O VAL A 18 -5.429 0.126 0.237 1.00 0.00 O ATOM 255 CB VAL A 18 -2.685 -1.621 -0.081 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.649 -2.318 0.897 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.077 -2.668 -1.033 1.00 0.00 C ATOM 0 H VAL A 18 -1.461 -0.021 -1.536 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.097 -1.057 -1.608 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.896 -1.135 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.105 -3.068 1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.075 -1.580 1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.450 -2.800 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.550 -3.425 -0.452 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.872 -3.141 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.378 -2.180 -1.712 1.00 0.00 H new ATOM 267 N ALA A 19 -3.678 1.433 0.477 1.00 0.00 N ATOM 268 CA ALA A 19 -4.439 2.378 1.341 1.00 0.00 C ATOM 269 C ALA A 19 -5.423 3.162 0.471 1.00 0.00 C ATOM 270 O ALA A 19 -6.516 3.488 0.889 1.00 0.00 O ATOM 271 CB ALA A 19 -3.468 3.350 2.019 1.00 0.00 C ATOM 0 H ALA A 19 -2.705 1.688 0.308 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.982 1.823 2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.026 4.041 2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.760 2.790 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.925 3.912 1.259 1.00 0.00 H new ATOM 277 N ALA A 20 -5.039 3.470 -0.744 1.00 0.00 N ATOM 278 CA ALA A 20 -5.950 4.233 -1.647 1.00 0.00 C ATOM 279 C ALA A 20 -7.086 3.323 -2.117 1.00 0.00 C ATOM 280 O ALA A 20 -8.248 3.663 -2.016 1.00 0.00 O ATOM 281 CB ALA A 20 -5.162 4.731 -2.860 1.00 0.00 C ATOM 0 H ALA A 20 -4.135 3.225 -1.147 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.367 5.083 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.826 5.289 -3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.353 5.380 -2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.746 3.879 -3.398 1.00 0.00 H new ATOM 287 N LEU A 21 -6.762 2.167 -2.630 1.00 0.00 N ATOM 288 CA LEU A 21 -7.827 1.238 -3.103 1.00 0.00 C ATOM 289 C LEU A 21 -8.678 0.805 -1.905 1.00 0.00 C ATOM 290 O LEU A 21 -9.885 0.784 -1.972 1.00 0.00 O ATOM 291 CB LEU A 21 -7.178 0.005 -3.769 1.00 0.00 C ATOM 292 CG LEU A 21 -6.664 0.353 -5.198 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.553 -0.622 -5.608 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.807 0.251 -6.229 1.00 0.00 C ATOM 0 H LEU A 21 -5.807 1.826 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.461 1.739 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.349 -0.351 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.903 -0.807 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.282 1.374 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.200 -0.371 -6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.726 -0.549 -4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.943 -1.640 -5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.426 0.498 -7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.202 -0.765 -6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.601 0.948 -5.962 1.00 0.00 H new ATOM 306 N ALA A 22 -8.058 0.457 -0.813 1.00 0.00 N ATOM 307 CA ALA A 22 -8.839 0.029 0.380 1.00 0.00 C ATOM 308 C ALA A 22 -9.768 1.165 0.824 1.00 0.00 C ATOM 309 O ALA A 22 -10.850 0.932 1.322 1.00 0.00 O ATOM 310 CB ALA A 22 -7.877 -0.319 1.517 1.00 0.00 C ATOM 0 H ALA A 22 -7.045 0.450 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.437 -0.846 0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.446 -0.633 2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.219 -1.129 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.279 0.557 1.768 1.00 0.00 H new ATOM 316 N ALA A 23 -9.355 2.393 0.651 1.00 0.00 N ATOM 317 CA ALA A 23 -10.216 3.541 1.069 1.00 0.00 C ATOM 318 C ALA A 23 -11.426 3.655 0.136 1.00 0.00 C ATOM 319 O ALA A 23 -12.554 3.748 0.574 1.00 0.00 O ATOM 320 CB ALA A 23 -9.403 4.835 1.004 1.00 0.00 C ATOM 0 H ALA A 23 -8.459 2.652 0.238 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.564 3.374 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.029 5.674 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.546 4.760 1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.054 4.994 -0.016 1.00 0.00 H new ATOM 326 N TRP A 24 -11.198 3.650 -1.147 1.00 0.00 N ATOM 327 CA TRP A 24 -12.323 3.755 -2.110 1.00 0.00 C ATOM 328 C TRP A 24 -13.184 2.496 -2.015 1.00 0.00 C ATOM 329 O TRP A 24 -14.384 2.549 -1.835 1.00 0.00 O ATOM 330 CB TRP A 24 -11.737 3.868 -3.517 1.00 0.00 C ATOM 331 CG TRP A 24 -12.837 4.009 -4.506 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.371 5.174 -4.876 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.538 2.979 -5.242 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.360 4.941 -5.817 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.501 3.593 -6.074 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.425 1.587 -5.268 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.327 2.843 -6.911 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.255 0.821 -6.105 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.204 1.451 -6.928 1.00 0.00 C ATOM 0 H TRP A 24 -10.273 3.577 -1.571 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.937 4.627 -1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.069 4.728 -3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.140 2.985 -3.745 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.079 6.144 -4.502 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.913 5.673 -6.263 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.695 1.096 -4.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.055 3.333 -7.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.163 -0.255 -6.116 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.838 0.860 -7.573 1.00 0.00 H new ATOM 350 N LEU A 25 -12.556 1.368 -2.136 1.00 0.00 N ATOM 351 CA LEU A 25 -13.275 0.066 -2.059 1.00 0.00 C ATOM 352 C LEU A 25 -14.098 0.004 -0.770 1.00 0.00 C ATOM 353 O LEU A 25 -15.182 -0.543 -0.743 1.00 0.00 O ATOM 354 CB LEU A 25 -12.227 -1.059 -2.077 1.00 0.00 C ATOM 355 CG LEU A 25 -12.891 -2.463 -1.868 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.242 -3.500 -2.798 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.709 -2.943 -0.415 1.00 0.00 C ATOM 0 H LEU A 25 -11.551 1.288 -2.289 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.955 -0.045 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.693 -1.045 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.489 -0.884 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.953 -2.363 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.712 -4.471 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.376 -3.193 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.177 -3.572 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.178 -3.919 -0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.646 -3.020 -0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.175 -2.230 0.265 1.00 0.00 H new ATOM 369 N LEU A 26 -13.599 0.569 0.297 1.00 0.00 N ATOM 370 CA LEU A 26 -14.365 0.550 1.574 1.00 0.00 C ATOM 371 C LEU A 26 -15.702 1.262 1.348 1.00 0.00 C ATOM 372 O LEU A 26 -16.670 1.031 2.044 1.00 0.00 O ATOM 373 CB LEU A 26 -13.552 1.270 2.664 1.00 0.00 C ATOM 374 CG LEU A 26 -14.366 1.432 3.966 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.885 0.066 4.460 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.458 2.055 5.036 1.00 0.00 C ATOM 0 H LEU A 26 -12.696 1.042 0.338 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.549 -0.475 1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.642 0.708 2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.245 2.251 2.302 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.225 2.075 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.456 0.204 5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.526 -0.377 3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.041 -0.596 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.018 2.176 5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.602 1.403 5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.108 3.029 4.694 1.00 0.00 H new ATOM 388 N GLY A 27 -15.759 2.127 0.370 1.00 0.00 N ATOM 389 CA GLY A 27 -17.029 2.854 0.092 1.00 0.00 C ATOM 390 C GLY A 27 -18.079 1.867 -0.420 1.00 0.00 C ATOM 391 O GLY A 27 -19.252 1.985 -0.125 1.00 0.00 O ATOM 0 H GLY A 27 -14.981 2.360 -0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.386 3.344 0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.858 3.636 -0.648 1.00 0.00 H new ATOM 395 N ARG A 28 -17.669 0.894 -1.188 1.00 0.00 N ATOM 396 CA ARG A 28 -18.646 -0.099 -1.718 1.00 0.00 C ATOM 397 C ARG A 28 -19.190 -0.952 -0.572 1.00 0.00 C ATOM 398 O ARG A 28 -19.883 -0.464 0.290 1.00 0.00 O ATOM 399 CB ARG A 28 -17.958 -1.003 -2.750 1.00 0.00 C ATOM 400 CG ARG A 28 -17.574 -0.195 -3.995 1.00 0.00 C ATOM 401 CD ARG A 28 -17.141 -1.152 -5.125 1.00 0.00 C ATOM 402 NE ARG A 28 -16.367 -2.294 -4.547 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.808 -3.193 -5.328 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.933 -3.124 -6.629 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.125 -4.177 -4.803 1.00 0.00 N ATOM 0 H ARG A 28 -16.701 0.744 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.470 0.431 -2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.067 -1.454 -2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.624 -1.819 -3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.419 0.410 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.763 0.493 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.017 -1.525 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.531 -0.618 -5.854 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.271 -2.377 -3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.470 -2.366 -7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.494 -3.828 -7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.027 -4.246 -3.790 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.691 -4.875 -5.406 1.00 0.00 H new ATOM 419 N ARG A 29 -18.888 -2.223 -0.594 1.00 0.00 N ATOM 420 CA ARG A 29 -19.378 -3.174 0.451 1.00 0.00 C ATOM 421 C ARG A 29 -20.908 -3.231 0.387 1.00 0.00 C ATOM 422 O ARG A 29 -21.591 -3.165 1.389 1.00 0.00 O ATOM 423 CB ARG A 29 -18.899 -2.758 1.865 1.00 0.00 C ATOM 424 CG ARG A 29 -17.426 -3.153 2.071 1.00 0.00 C ATOM 425 CD ARG A 29 -16.547 -2.578 0.943 1.00 0.00 C ATOM 426 NE ARG A 29 -16.700 -3.405 -0.291 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.192 -4.614 -0.367 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.585 -5.157 0.657 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.311 -5.291 -1.476 1.00 0.00 N ATOM 0 H ARG A 29 -18.306 -2.654 -1.312 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.965 -4.164 0.255 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.015 -1.682 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -19.520 -3.238 2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.077 -2.784 3.035 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.335 -4.239 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.832 -1.546 0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.503 -2.564 1.255 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.208 -3.024 -1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.500 -4.640 1.532 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.197 -6.097 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.795 -4.881 -2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.920 -6.230 -1.544 1.00 0.00 H new ATOM 443 N ASN A 30 -21.443 -3.371 -0.804 1.00 0.00 N ATOM 444 CA ASN A 30 -22.930 -3.459 -0.982 1.00 0.00 C ATOM 445 C ASN A 30 -23.228 -4.374 -2.173 1.00 0.00 C ATOM 446 O ASN A 30 -24.365 -4.572 -2.549 1.00 0.00 O ATOM 447 CB ASN A 30 -23.509 -2.064 -1.255 1.00 0.00 C ATOM 448 CG ASN A 30 -23.423 -1.215 0.012 1.00 0.00 C ATOM 449 OD1 ASN A 30 -24.416 -0.991 0.678 1.00 0.00 O ATOM 450 ND2 ASN A 30 -22.273 -0.729 0.375 1.00 0.00 N ATOM 0 H ASN A 30 -20.907 -3.429 -1.670 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.384 -3.860 -0.076 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.960 -1.583 -2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.546 -2.147 -1.579 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -22.203 -0.160 1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.441 -0.917 -0.184 1.00 0.00 H new ATOM 457 N LEU A 31 -22.207 -4.931 -2.767 1.00 0.00 N ATOM 458 CA LEU A 31 -22.418 -5.835 -3.935 1.00 0.00 C ATOM 459 C LEU A 31 -23.000 -7.167 -3.445 1.00 0.00 C ATOM 460 O LEU A 31 -22.444 -7.807 -2.574 1.00 0.00 O ATOM 461 CB LEU A 31 -21.074 -6.080 -4.643 1.00 0.00 C ATOM 462 CG LEU A 31 -20.319 -4.754 -4.829 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.031 -5.020 -5.618 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.192 -3.739 -5.594 1.00 0.00 C ATOM 0 H LEU A 31 -21.233 -4.799 -2.493 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.113 -5.374 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.468 -6.772 -4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.246 -6.547 -5.613 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.080 -4.338 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.488 -4.085 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.407 -5.725 -5.069 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.281 -5.440 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.642 -2.806 -5.717 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.445 -4.143 -6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.107 -3.550 -5.032 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.105 -7.614 -3.976 1.00 0.00 N TER 479 NH2 A 32