USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -159:sc= 0.0203 (180deg=0) USER MOD Single : A 1 SER OG : rot -3:sc= 0.524 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0182 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.406 17.357 -9.038 1.00 0.00 N ATOM 2 CA SER A 1 22.245 18.098 -9.998 1.00 0.00 C ATOM 3 C SER A 1 23.705 17.612 -9.885 1.00 0.00 C ATOM 4 O SER A 1 24.262 17.583 -8.781 1.00 0.00 O ATOM 5 CB SER A 1 22.156 19.600 -9.708 1.00 0.00 C ATOM 6 OG SER A 1 20.825 20.063 -9.892 1.00 0.00 O ATOM 0 H1 SER A 1 20.411 17.405 -9.337 1.00 0.00 H new ATOM 0 H2 SER A 1 21.710 16.363 -9.006 1.00 0.00 H new ATOM 0 H3 SER A 1 21.504 17.779 -8.093 1.00 0.00 H new ATOM 0 HA SER A 1 21.890 17.917 -11.013 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.479 19.799 -8.686 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.832 20.145 -10.368 1.00 0.00 H new ATOM 0 HG SER A 1 20.264 19.327 -10.213 1.00 0.00 H new ATOM 14 N LYS A 2 24.299 17.234 -11.039 1.00 0.00 N ATOM 15 CA LYS A 2 25.694 16.758 -11.157 1.00 0.00 C ATOM 16 C LYS A 2 26.232 17.542 -12.394 1.00 0.00 C ATOM 17 O LYS A 2 25.974 17.155 -13.541 1.00 0.00 O ATOM 18 CB LYS A 2 25.670 15.203 -11.293 1.00 0.00 C ATOM 19 CG LYS A 2 27.050 14.511 -11.259 1.00 0.00 C ATOM 20 CD LYS A 2 26.996 12.975 -11.401 1.00 0.00 C ATOM 21 CE LYS A 2 28.381 12.311 -11.364 1.00 0.00 C ATOM 22 NZ LYS A 2 28.252 10.852 -11.505 1.00 0.00 N ATOM 0 H LYS A 2 23.810 17.252 -11.934 1.00 0.00 H new ATOM 0 HA LYS A 2 26.348 16.941 -10.304 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.058 14.795 -10.488 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.177 14.945 -12.230 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.666 14.917 -12.061 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.545 14.760 -10.320 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.383 12.564 -10.599 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.504 12.721 -12.340 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.003 12.707 -12.167 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.881 12.550 -10.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 29.196 10.416 -11.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.675 10.477 -10.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.794 10.630 -12.412 1.00 0.00 H new ATOM 36 N TYR A 3 26.954 18.650 -12.120 1.00 0.00 N ATOM 37 CA TYR A 3 27.510 19.562 -13.158 1.00 0.00 C ATOM 38 C TYR A 3 28.891 19.033 -13.642 1.00 0.00 C ATOM 39 O TYR A 3 29.786 18.895 -12.804 1.00 0.00 O ATOM 40 CB TYR A 3 27.540 21.027 -12.628 1.00 0.00 C ATOM 41 CG TYR A 3 28.532 21.401 -11.498 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.863 21.663 -11.799 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.123 21.447 -10.174 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.766 21.949 -10.798 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.034 21.721 -9.174 1.00 0.00 C ATOM 46 CZ TYR A 3 30.354 21.978 -9.483 1.00 0.00 C ATOM 47 OH TYR A 3 31.252 22.253 -8.486 1.00 0.00 O ATOM 0 H TYR A 3 27.172 18.944 -11.168 1.00 0.00 H new ATOM 0 HA TYR A 3 26.865 19.577 -14.036 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.748 21.679 -13.476 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.537 21.270 -12.278 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.193 21.642 -12.827 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.088 21.268 -9.924 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.798 22.151 -11.044 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.712 21.734 -8.143 1.00 0.00 H new ATOM 0 HH TYR A 3 30.795 22.234 -7.619 1.00 0.00 H new ATOM 57 N GLU A 4 29.032 18.757 -14.954 1.00 0.00 N ATOM 58 CA GLU A 4 30.311 18.341 -15.596 1.00 0.00 C ATOM 59 C GLU A 4 30.672 19.489 -16.582 1.00 0.00 C ATOM 60 O GLU A 4 29.892 19.756 -17.505 1.00 0.00 O ATOM 61 CB GLU A 4 30.091 16.953 -16.266 1.00 0.00 C ATOM 62 CG GLU A 4 31.280 16.287 -17.001 1.00 0.00 C ATOM 63 CD GLU A 4 30.895 14.961 -17.653 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.858 14.798 -18.872 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.600 13.989 -16.732 1.00 0.00 O ATOM 0 H GLU A 4 28.255 18.815 -15.612 1.00 0.00 H new ATOM 0 HA GLU A 4 31.145 18.205 -14.908 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.751 16.263 -15.494 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.276 17.057 -16.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.658 16.967 -17.764 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.092 16.118 -16.294 1.00 0.00 H new ATOM 73 N TYR A 5 31.870 20.097 -16.406 1.00 0.00 N ATOM 74 CA TYR A 5 32.447 21.053 -17.404 1.00 0.00 C ATOM 75 C TYR A 5 33.951 20.796 -17.627 1.00 0.00 C ATOM 76 O TYR A 5 34.735 20.984 -16.693 1.00 0.00 O ATOM 77 CB TYR A 5 32.176 22.539 -17.090 1.00 0.00 C ATOM 78 CG TYR A 5 32.700 23.190 -15.789 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.944 23.134 -14.626 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.885 23.918 -15.785 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.359 23.799 -13.490 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.300 24.572 -14.642 1.00 0.00 C ATOM 83 CZ TYR A 5 33.536 24.516 -13.496 1.00 0.00 C ATOM 84 OH TYR A 5 33.941 25.181 -12.368 1.00 0.00 O ATOM 0 H TYR A 5 32.460 19.948 -15.587 1.00 0.00 H new ATOM 0 HA TYR A 5 31.916 20.850 -18.334 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.579 23.119 -17.921 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.095 22.675 -17.101 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.025 22.566 -14.610 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.484 23.972 -16.682 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.759 23.757 -12.593 1.00 0.00 H new ATOM 0 HE2 TYR A 5 35.225 25.129 -14.646 1.00 0.00 H new ATOM 0 HH TYR A 5 34.792 25.635 -12.543 1.00 0.00 H new ATOM 94 N THR A 6 34.342 20.419 -18.865 1.00 0.00 N ATOM 95 CA THR A 6 35.725 19.996 -19.191 1.00 0.00 C ATOM 96 C THR A 6 36.476 21.247 -19.719 1.00 0.00 C ATOM 97 O THR A 6 36.102 21.784 -20.768 1.00 0.00 O ATOM 98 CB THR A 6 35.674 18.810 -20.209 1.00 0.00 C ATOM 99 OG1 THR A 6 34.687 17.851 -19.840 1.00 0.00 O ATOM 100 CG2 THR A 6 36.978 18.010 -20.363 1.00 0.00 C ATOM 0 H THR A 6 33.710 20.399 -19.665 1.00 0.00 H new ATOM 0 HA THR A 6 36.267 19.621 -18.323 1.00 0.00 H new ATOM 0 HB THR A 6 35.456 19.315 -21.150 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.677 17.123 -20.496 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.832 17.213 -21.092 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.773 18.673 -20.705 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.255 17.577 -19.402 1.00 0.00 H new ATOM 108 N VAL A 7 37.529 21.656 -18.980 1.00 0.00 N ATOM 109 CA VAL A 7 38.451 22.758 -19.395 1.00 0.00 C ATOM 110 C VAL A 7 39.743 21.939 -19.783 1.00 0.00 C ATOM 111 O VAL A 7 40.454 21.642 -18.814 1.00 0.00 O ATOM 112 CB VAL A 7 38.574 23.937 -18.344 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.660 25.001 -18.689 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.240 24.697 -18.071 1.00 0.00 C ATOM 0 H VAL A 7 37.771 21.240 -18.081 1.00 0.00 H new ATOM 0 HA VAL A 7 38.115 23.373 -20.230 1.00 0.00 H new ATOM 0 HB VAL A 7 38.874 23.398 -17.445 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.674 25.770 -17.916 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.637 24.520 -18.741 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.429 25.458 -19.651 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.414 25.487 -17.340 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.875 25.136 -19.000 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.497 24.000 -17.682 1.00 0.00 H new HETATM 124 N DPR A 8 40.112 21.516 -21.063 1.00 0.00 N HETATM 125 CA DPR A 8 41.374 20.775 -21.326 1.00 0.00 C HETATM 126 CB DPR A 8 41.560 20.865 -22.847 1.00 0.00 C HETATM 127 CG DPR A 8 40.152 20.962 -23.402 1.00 0.00 C HETATM 128 CD DPR A 8 39.404 21.781 -22.349 1.00 0.00 C HETATM 129 C DPR A 8 41.326 19.322 -20.754 1.00 0.00 C HETATM 130 O DPR A 8 40.264 18.693 -20.663 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.138 21.452 -24.375 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.705 19.977 -23.535 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.357 21.482 -22.290 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.419 22.843 -22.594 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.155 21.736 -23.122 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.079 19.989 -23.235 1.00 0.00 H new HETATM 0 HA DPR A 8 42.238 21.200 -20.816 1.00 0.00 H new ATOM 138 N SER A 9 42.507 18.906 -20.306 1.00 0.00 N ATOM 139 CA SER A 9 42.705 17.683 -19.478 1.00 0.00 C ATOM 140 C SER A 9 42.089 17.670 -18.024 1.00 0.00 C ATOM 141 O SER A 9 42.358 16.700 -17.299 1.00 0.00 O ATOM 142 CB SER A 9 44.238 17.484 -19.387 1.00 0.00 C ATOM 143 OG SER A 9 44.819 17.273 -20.669 1.00 0.00 O ATOM 0 H SER A 9 43.376 19.404 -20.501 1.00 0.00 H new ATOM 0 HA SER A 9 42.158 16.882 -19.975 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.691 18.359 -18.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.457 16.632 -18.744 1.00 0.00 H new ATOM 0 HG SER A 9 45.787 17.153 -20.574 1.00 0.00 H new ATOM 149 N TYR A 10 41.291 18.687 -17.579 1.00 0.00 N ATOM 150 CA TYR A 10 40.898 18.850 -16.156 1.00 0.00 C ATOM 151 C TYR A 10 39.364 19.057 -16.127 1.00 0.00 C ATOM 152 O TYR A 10 38.847 20.166 -16.318 1.00 0.00 O ATOM 153 CB TYR A 10 41.716 20.015 -15.525 1.00 0.00 C ATOM 154 CG TYR A 10 41.892 19.915 -13.997 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.981 19.230 -13.462 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.974 20.499 -13.134 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.140 19.126 -12.097 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.140 20.390 -11.768 1.00 0.00 C ATOM 159 CZ TYR A 10 42.220 19.706 -11.248 1.00 0.00 C ATOM 160 OH TYR A 10 42.377 19.601 -9.891 1.00 0.00 O ATOM 0 H TYR A 10 40.909 19.406 -18.194 1.00 0.00 H new ATOM 0 HA TYR A 10 41.126 17.973 -15.550 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.701 20.045 -15.991 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.223 20.958 -15.761 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.706 18.777 -14.122 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.128 21.040 -13.533 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.985 18.590 -11.692 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.420 20.843 -11.102 1.00 0.00 H new ATOM 0 HH TYR A 10 41.642 20.066 -9.440 1.00 0.00 H new ATOM 170 N THR A 11 38.672 17.923 -15.914 1.00 0.00 N ATOM 171 CA THR A 11 37.188 17.798 -16.000 1.00 0.00 C ATOM 172 C THR A 11 36.586 18.254 -14.639 1.00 0.00 C ATOM 173 O THR A 11 36.918 17.638 -13.619 1.00 0.00 O ATOM 174 CB THR A 11 36.800 16.335 -16.393 1.00 0.00 C ATOM 175 OG1 THR A 11 37.600 15.878 -17.480 1.00 0.00 O ATOM 176 CG2 THR A 11 35.340 16.109 -16.841 1.00 0.00 C ATOM 0 H THR A 11 39.130 17.044 -15.672 1.00 0.00 H new ATOM 0 HA THR A 11 36.776 18.438 -16.780 1.00 0.00 H new ATOM 0 HB THR A 11 36.958 15.791 -15.462 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.345 14.961 -17.711 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.194 15.057 -17.087 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.664 16.390 -16.034 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.130 16.720 -17.719 1.00 0.00 H new ATOM 184 N PHE A 12 35.724 19.304 -14.644 1.00 0.00 N ATOM 185 CA PHE A 12 35.096 19.823 -13.396 1.00 0.00 C ATOM 186 C PHE A 12 33.730 19.105 -13.194 1.00 0.00 C ATOM 187 O PHE A 12 32.673 19.599 -13.614 1.00 0.00 O ATOM 188 CB PHE A 12 34.971 21.368 -13.448 1.00 0.00 C ATOM 189 CG PHE A 12 36.287 22.156 -13.300 1.00 0.00 C ATOM 190 CD1 PHE A 12 36.736 22.538 -12.041 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.031 22.506 -14.420 1.00 0.00 C ATOM 192 CE1 PHE A 12 37.892 23.275 -11.905 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.188 23.245 -14.276 1.00 0.00 C ATOM 194 CZ PHE A 12 38.619 23.631 -13.022 1.00 0.00 C ATOM 0 H PHE A 12 35.449 19.805 -15.489 1.00 0.00 H new ATOM 0 HA PHE A 12 35.723 19.605 -12.531 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.510 21.644 -14.396 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.290 21.685 -12.658 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.174 22.255 -11.163 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.704 22.200 -15.403 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.229 23.574 -10.924 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.760 23.523 -15.149 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.524 24.211 -12.916 1.00 0.00 H new ATOM 204 N ARG A 13 33.783 17.919 -12.547 1.00 0.00 N ATOM 205 CA ARG A 13 32.573 17.152 -12.138 1.00 0.00 C ATOM 206 C ARG A 13 32.356 17.460 -10.632 1.00 0.00 C ATOM 207 O ARG A 13 33.290 17.317 -9.829 1.00 0.00 O ATOM 208 CB ARG A 13 32.711 15.612 -12.307 1.00 0.00 C ATOM 209 CG ARG A 13 32.743 15.083 -13.759 1.00 0.00 C ATOM 210 CD ARG A 13 32.830 13.557 -13.886 1.00 0.00 C ATOM 211 NE ARG A 13 32.995 13.156 -15.307 1.00 0.00 N ATOM 212 CZ ARG A 13 32.845 11.904 -15.812 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.520 10.803 -15.117 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.038 11.756 -17.109 1.00 0.00 N ATOM 0 H ARG A 13 34.659 17.464 -12.292 1.00 0.00 H new ATOM 0 HA ARG A 13 31.744 17.454 -12.778 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.625 15.293 -11.806 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.880 15.135 -11.787 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.846 15.426 -14.276 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.596 15.526 -14.273 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.670 13.186 -13.299 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.928 13.101 -13.477 1.00 0.00 H new ATOM 0 HE ARG A 13 33.245 13.892 -15.967 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.361 10.863 -14.111 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.432 9.906 -15.594 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.288 12.562 -17.683 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.938 10.836 -17.538 1.00 0.00 H new ATOM 228 N GLY A 14 31.117 17.842 -10.278 1.00 0.00 N ATOM 229 CA GLY A 14 30.751 18.207 -8.888 1.00 0.00 C ATOM 230 C GLY A 14 29.207 18.312 -8.632 1.00 0.00 C ATOM 231 O GLY A 14 28.538 18.629 -9.624 1.00 0.00 O ATOM 0 H GLY A 14 30.342 17.908 -10.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.170 17.466 -8.208 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.214 19.163 -8.642 1.00 0.00 H new ATOM 235 N PRO A 15 28.561 18.119 -7.415 1.00 0.00 N ATOM 236 CA PRO A 15 27.087 18.266 -7.270 1.00 0.00 C ATOM 237 C PRO A 15 26.625 19.732 -7.005 1.00 0.00 C ATOM 238 O PRO A 15 27.356 20.508 -6.377 1.00 0.00 O ATOM 239 CB PRO A 15 26.772 17.283 -6.131 1.00 0.00 C ATOM 240 CG PRO A 15 27.999 17.270 -5.223 1.00 0.00 C ATOM 241 CD PRO A 15 29.158 17.524 -6.183 1.00 0.00 C ATOM 0 HA PRO A 15 26.538 18.040 -8.184 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.885 17.597 -5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.568 16.287 -6.523 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.938 18.041 -4.455 1.00 0.00 H new ATOM 0 HG3 PRO A 15 28.107 16.315 -4.708 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.889 18.201 -5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.682 16.596 -6.414 1.00 0.00 H new ATOM 249 N GLY A 16 25.398 20.055 -7.475 1.00 0.00 N ATOM 250 CA GLY A 16 24.724 21.353 -7.219 1.00 0.00 C ATOM 251 C GLY A 16 25.275 22.473 -8.116 1.00 0.00 C ATOM 252 O GLY A 16 26.482 22.714 -8.040 1.00 0.00 O ATOM 0 H GLY A 16 24.842 19.419 -8.047 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.653 21.245 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.854 21.629 -6.173 1.00 0.00 H new ATOM 256 N CYS A 17 24.417 23.142 -8.923 1.00 0.00 N ATOM 257 CA CYS A 17 24.855 24.104 -9.978 1.00 0.00 C ATOM 258 C CYS A 17 25.357 25.457 -9.300 1.00 0.00 C ATOM 259 O CYS A 17 24.456 26.132 -8.779 1.00 0.00 O ATOM 260 CB CYS A 17 23.739 24.360 -11.024 1.00 0.00 C ATOM 261 SG CYS A 17 22.792 22.899 -11.525 1.00 0.00 S ATOM 0 H CYS A 17 23.404 23.035 -8.866 1.00 0.00 H new ATOM 0 HA CYS A 17 25.689 23.663 -10.524 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.047 25.099 -10.619 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.192 24.801 -11.912 1.00 0.00 H new ATOM 266 N PRO A 18 26.672 25.901 -9.196 1.00 0.00 N ATOM 267 CA PRO A 18 27.072 27.063 -8.342 1.00 0.00 C ATOM 268 C PRO A 18 27.233 28.444 -9.073 1.00 0.00 C ATOM 269 O PRO A 18 26.536 29.394 -8.703 1.00 0.00 O ATOM 270 CB PRO A 18 28.297 26.475 -7.609 1.00 0.00 C ATOM 271 CG PRO A 18 28.990 25.562 -8.623 1.00 0.00 C ATOM 272 CD PRO A 18 27.894 25.152 -9.607 1.00 0.00 C ATOM 0 HA PRO A 18 26.300 27.405 -7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.968 27.265 -7.272 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.992 25.916 -6.724 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.801 26.083 -9.132 1.00 0.00 H new ATOM 0 HG3 PRO A 18 29.427 24.691 -8.135 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.177 25.398 -10.631 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.722 24.076 -9.574 1.00 0.00 H new ATOM 280 N THR A 19 28.131 28.519 -10.081 1.00 0.00 N ATOM 281 CA THR A 19 28.442 29.740 -10.881 1.00 0.00 C ATOM 282 C THR A 19 28.370 29.397 -12.407 1.00 0.00 C ATOM 283 O THR A 19 28.225 28.232 -12.806 1.00 0.00 O ATOM 284 CB THR A 19 29.744 30.450 -10.363 1.00 0.00 C ATOM 285 OG1 THR A 19 29.877 31.669 -11.080 1.00 0.00 O ATOM 286 CG2 THR A 19 31.116 29.739 -10.452 1.00 0.00 C ATOM 0 H THR A 19 28.679 27.711 -10.374 1.00 0.00 H new ATOM 0 HA THR A 19 27.685 30.511 -10.738 1.00 0.00 H new ATOM 0 HB THR A 19 29.562 30.514 -9.290 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.682 32.140 -10.779 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.890 30.389 -10.045 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.083 28.812 -9.880 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.342 29.514 -11.494 1.00 0.00 H new ATOM 294 N VAL A 20 28.375 30.454 -13.247 1.00 0.00 N ATOM 295 CA VAL A 20 28.535 30.374 -14.706 1.00 0.00 C ATOM 296 C VAL A 20 29.401 31.632 -15.089 1.00 0.00 C ATOM 297 O VAL A 20 28.897 32.682 -15.503 1.00 0.00 O ATOM 298 CB VAL A 20 27.220 30.186 -15.531 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.543 28.789 -15.423 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.115 31.289 -15.510 1.00 0.00 C ATOM 0 H VAL A 20 28.264 31.412 -12.914 1.00 0.00 H new ATOM 0 HA VAL A 20 29.039 29.449 -14.986 1.00 0.00 H new ATOM 0 HB VAL A 20 27.700 30.299 -16.503 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.641 28.773 -16.035 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.233 28.022 -15.774 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.280 28.592 -14.384 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.281 30.981 -16.140 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.764 31.433 -14.488 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.528 32.225 -15.887 1.00 0.00 H new ATOM 310 N LYS A 21 30.716 31.422 -14.978 1.00 0.00 N ATOM 311 CA LYS A 21 31.781 32.406 -15.331 1.00 0.00 C ATOM 312 C LYS A 21 31.907 32.638 -16.889 1.00 0.00 C ATOM 313 O LYS A 21 31.570 31.682 -17.601 1.00 0.00 O ATOM 314 CB LYS A 21 33.168 32.019 -14.722 1.00 0.00 C ATOM 315 CG LYS A 21 33.379 31.982 -13.179 1.00 0.00 C ATOM 316 CD LYS A 21 33.480 33.349 -12.464 1.00 0.00 C ATOM 317 CE LYS A 21 33.723 33.245 -10.952 1.00 0.00 C ATOM 318 NZ LYS A 21 33.801 34.589 -10.358 1.00 0.00 N ATOM 0 H LYS A 21 31.095 30.541 -14.631 1.00 0.00 H new ATOM 0 HA LYS A 21 31.467 33.349 -14.884 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.421 31.030 -15.104 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.902 32.715 -15.129 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.554 31.425 -12.735 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.290 31.421 -12.973 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.290 33.924 -12.913 1.00 0.00 H new ATOM 0 HD3 LYS A 21 32.560 33.907 -12.636 1.00 0.00 H new ATOM 0 HE2 LYS A 21 32.917 32.679 -10.485 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.648 32.701 -10.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 33.966 34.507 -9.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.585 35.116 -10.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 32.908 35.095 -10.526 1.00 0.00 H new ATOM 332 N PRO A 22 32.371 33.801 -17.494 1.00 0.00 N ATOM 333 CA PRO A 22 32.207 34.072 -18.949 1.00 0.00 C ATOM 334 C PRO A 22 33.224 33.273 -19.803 1.00 0.00 C ATOM 335 O PRO A 22 34.433 33.516 -19.708 1.00 0.00 O ATOM 336 CB PRO A 22 32.319 35.606 -19.066 1.00 0.00 C ATOM 337 CG PRO A 22 32.144 36.099 -17.629 1.00 0.00 C ATOM 338 CD PRO A 22 32.840 35.035 -16.810 1.00 0.00 C ATOM 0 HA PRO A 22 31.251 33.734 -19.348 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.283 35.906 -19.476 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.552 36.013 -19.724 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.596 37.080 -17.482 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.092 36.190 -17.360 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.925 35.136 -16.839 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.545 35.063 -15.761 1.00 0.00 H new HETATM 346 N DAL A 23 32.702 32.327 -20.622 1.00 0.00 N HETATM 347 CA DAL A 23 33.506 31.300 -21.352 1.00 0.00 C HETATM 348 CB DAL A 23 34.115 31.850 -22.668 1.00 0.00 C HETATM 349 C DAL A 23 32.613 30.033 -21.567 1.00 0.00 C HETATM 350 O DAL A 23 32.145 29.739 -22.677 1.00 0.00 O HETATM 0 HB3 DAL A 23 33.314 32.182 -23.329 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.770 32.691 -22.442 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.689 31.065 -23.159 1.00 0.00 H new HETATM 0 HA DAL A 23 34.371 31.020 -20.751 1.00 0.00 H new ATOM 356 N ILE A 24 32.349 29.291 -20.458 1.00 0.00 N ATOM 357 CA ILE A 24 31.651 27.969 -20.447 1.00 0.00 C ATOM 358 C ILE A 24 30.119 28.201 -20.740 1.00 0.00 C ATOM 359 O ILE A 24 29.502 29.142 -20.226 1.00 0.00 O ATOM 360 CB ILE A 24 31.851 27.084 -19.132 1.00 0.00 C ATOM 361 CG1 ILE A 24 33.199 27.208 -18.304 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.572 25.555 -19.417 1.00 0.00 C ATOM 363 CD1 ILE A 24 33.004 27.118 -16.785 1.00 0.00 C ATOM 0 H ILE A 24 32.620 29.599 -19.524 1.00 0.00 H new ATOM 0 HA ILE A 24 32.123 27.375 -21.230 1.00 0.00 H new ATOM 0 HB ILE A 24 31.107 27.540 -18.478 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.882 26.420 -18.620 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.676 28.158 -18.544 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.717 24.982 -18.501 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.546 25.431 -19.764 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.260 25.196 -20.183 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.970 27.211 -16.288 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.347 27.922 -16.454 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.557 26.157 -16.532 1.00 0.00 H new ATOM 375 N SER A 25 29.575 27.257 -21.517 1.00 0.00 N ATOM 376 CA SER A 25 28.129 27.074 -21.716 1.00 0.00 C ATOM 377 C SER A 25 27.798 25.808 -20.874 1.00 0.00 C ATOM 378 O SER A 25 28.005 24.678 -21.337 1.00 0.00 O ATOM 379 CB SER A 25 27.944 26.941 -23.236 1.00 0.00 C ATOM 380 OG SER A 25 26.570 26.750 -23.541 1.00 0.00 O ATOM 0 H SER A 25 30.138 26.584 -22.037 1.00 0.00 H new ATOM 0 HA SER A 25 27.460 27.872 -21.394 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.315 27.836 -23.736 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.529 26.101 -23.610 1.00 0.00 H new ATOM 0 HG SER A 25 26.459 26.668 -24.511 1.00 0.00 H new ATOM 386 N LEU A 26 27.349 26.009 -19.603 1.00 0.00 N ATOM 387 CA LEU A 26 27.150 24.909 -18.599 1.00 0.00 C ATOM 388 C LEU A 26 25.953 23.979 -18.994 1.00 0.00 C ATOM 389 O LEU A 26 24.972 24.454 -19.581 1.00 0.00 O ATOM 390 CB LEU A 26 27.024 25.469 -17.112 1.00 0.00 C ATOM 391 CG LEU A 26 28.169 25.360 -16.033 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.587 23.928 -15.632 1.00 0.00 C ATOM 393 CD2 LEU A 26 29.400 26.257 -16.295 1.00 0.00 C ATOM 0 H LEU A 26 27.114 26.933 -19.241 1.00 0.00 H new ATOM 0 HA LEU A 26 28.047 24.291 -18.615 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.791 26.530 -17.204 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.148 24.987 -16.677 1.00 0.00 H new ATOM 0 HG LEU A 26 27.666 25.769 -15.157 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.380 23.976 -14.886 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.728 23.401 -15.216 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.948 23.395 -16.511 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.132 26.112 -15.500 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.847 25.991 -17.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.091 27.302 -16.317 1.00 0.00 H new ATOM 405 N ARG A 27 26.082 22.668 -18.690 1.00 0.00 N ATOM 406 CA ARG A 27 25.013 21.649 -18.958 1.00 0.00 C ATOM 407 C ARG A 27 24.736 20.802 -17.668 1.00 0.00 C ATOM 408 O ARG A 27 24.773 19.563 -17.664 1.00 0.00 O ATOM 409 CB ARG A 27 25.365 20.803 -20.226 1.00 0.00 C ATOM 410 CG ARG A 27 25.151 21.485 -21.605 1.00 0.00 C ATOM 411 CD ARG A 27 25.519 20.648 -22.846 1.00 0.00 C ATOM 412 NE ARG A 27 24.482 19.642 -23.215 1.00 0.00 N ATOM 413 CZ ARG A 27 24.386 18.982 -24.398 1.00 0.00 C ATOM 414 NH1 ARG A 27 25.208 19.118 -25.449 1.00 0.00 N ATOM 415 NH2 ARG A 27 23.388 18.127 -24.526 1.00 0.00 N ATOM 0 H ARG A 27 26.918 22.277 -18.255 1.00 0.00 H new ATOM 0 HA ARG A 27 24.072 22.146 -19.194 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.410 20.502 -20.154 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.769 19.891 -20.202 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.103 21.773 -21.685 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.736 22.404 -21.627 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.681 21.318 -23.691 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.462 20.134 -22.661 1.00 0.00 H new ATOM 0 HE ARG A 27 23.776 19.429 -22.510 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.994 19.767 -25.401 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.048 18.573 -26.296 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.734 17.988 -23.756 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.271 17.606 -25.395 1.00 0.00 H new ATOM 429 N CYS A 28 24.319 21.524 -16.601 1.00 0.00 N ATOM 430 CA CYS A 28 24.071 20.991 -15.249 1.00 0.00 C ATOM 431 C CYS A 28 22.802 20.109 -15.168 1.00 0.00 C ATOM 432 O CYS A 28 21.764 20.476 -15.728 1.00 0.00 O ATOM 433 CB CYS A 28 23.934 22.189 -14.297 1.00 0.00 C ATOM 434 SG CYS A 28 23.922 21.643 -12.583 1.00 0.00 S ATOM 0 H CYS A 28 24.141 22.526 -16.665 1.00 0.00 H new ATOM 0 HA CYS A 28 24.906 20.347 -14.973 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.759 22.883 -14.457 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.015 22.731 -14.517 1.00 0.00 H new ATOM 439 N GLU A 29 22.902 18.947 -14.467 1.00 0.00 N ATOM 440 CA GLU A 29 21.835 17.895 -14.318 1.00 0.00 C ATOM 441 C GLU A 29 21.492 17.242 -15.677 1.00 0.00 C ATOM 442 O GLU A 29 21.075 17.968 -16.605 1.00 0.00 O ATOM 443 CB GLU A 29 20.564 18.357 -13.523 1.00 0.00 C ATOM 444 CG GLU A 29 19.695 17.269 -12.853 1.00 0.00 C ATOM 445 CD GLU A 29 18.496 17.868 -12.132 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.415 18.084 -12.678 1.00 0.00 O ATOM 447 OE2 GLU A 29 18.770 18.132 -10.816 1.00 0.00 O ATOM 448 OXT GLU A 29 21.642 16.008 -15.807 1.00 0.00 O ATOM 0 H GLU A 29 23.756 18.699 -13.968 1.00 0.00 H new ATOM 0 HA GLU A 29 22.271 17.125 -13.682 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.889 19.050 -12.747 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.928 18.919 -14.207 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.350 16.563 -13.609 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.301 16.705 -12.144 1.00 0.00 H new TER 456 GLU A 29