USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 ILE 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 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 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 -81:sc= 0.0447 USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= -0.0821 (180deg=-0.187) USER MOD Single : A 25 THR OG1 : rot 38:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.650 9.451 -17.959 1.00 0.00 N ATOM 2 CA SER A 1 26.065 10.604 -17.140 1.00 0.00 C ATOM 3 C SER A 1 27.451 11.091 -17.614 1.00 0.00 C ATOM 4 O SER A 1 28.394 10.292 -17.687 1.00 0.00 O ATOM 5 CB SER A 1 26.116 10.193 -15.664 1.00 0.00 C ATOM 6 OG SER A 1 24.822 9.819 -15.208 1.00 0.00 O ATOM 0 H1 SER A 1 24.716 9.119 -17.643 1.00 0.00 H new ATOM 0 H2 SER A 1 25.597 9.736 -18.958 1.00 0.00 H new ATOM 0 H3 SER A 1 26.344 8.683 -17.855 1.00 0.00 H new ATOM 0 HA SER A 1 25.347 11.416 -17.251 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.808 9.361 -15.535 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.496 11.019 -15.063 1.00 0.00 H new ATOM 0 HG SER A 1 24.870 9.557 -14.265 1.00 0.00 H new ATOM 14 N LYS A 2 27.551 12.401 -17.925 1.00 0.00 N ATOM 15 CA LYS A 2 28.804 13.059 -18.406 1.00 0.00 C ATOM 16 C LYS A 2 28.878 14.476 -17.785 1.00 0.00 C ATOM 17 O LYS A 2 27.945 15.261 -17.993 1.00 0.00 O ATOM 18 CB LYS A 2 28.987 13.074 -19.957 1.00 0.00 C ATOM 19 CG LYS A 2 27.916 13.702 -20.899 1.00 0.00 C ATOM 20 CD LYS A 2 28.267 13.615 -22.400 1.00 0.00 C ATOM 21 CE LYS A 2 27.203 14.238 -23.317 1.00 0.00 C ATOM 22 NZ LYS A 2 27.607 14.116 -24.727 1.00 0.00 N ATOM 0 H LYS A 2 26.763 13.045 -17.852 1.00 0.00 H new ATOM 0 HA LYS A 2 29.645 12.454 -18.068 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.927 13.587 -20.160 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.116 12.038 -20.270 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.962 13.202 -20.731 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.780 14.749 -20.629 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.220 14.115 -22.571 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.402 12.568 -22.673 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.245 13.742 -23.162 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.063 15.288 -23.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.878 14.541 -25.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.511 14.609 -24.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.718 13.111 -24.971 1.00 0.00 H new ATOM 36 N TYR A 3 29.986 14.790 -17.069 1.00 0.00 N ATOM 37 CA TYR A 3 30.188 16.096 -16.392 1.00 0.00 C ATOM 38 C TYR A 3 30.735 17.129 -17.400 1.00 0.00 C ATOM 39 O TYR A 3 31.816 16.886 -17.948 1.00 0.00 O ATOM 40 CB TYR A 3 31.122 15.955 -15.152 1.00 0.00 C ATOM 41 CG TYR A 3 32.669 15.744 -15.296 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.195 14.681 -16.022 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.559 16.645 -14.716 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.557 14.535 -16.186 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.922 16.469 -14.847 1.00 0.00 C ATOM 46 CZ TYR A 3 35.423 15.422 -15.587 1.00 0.00 C ATOM 47 OH TYR A 3 36.777 15.268 -15.735 1.00 0.00 O ATOM 0 H TYR A 3 30.766 14.144 -16.944 1.00 0.00 H new ATOM 0 HA TYR A 3 29.225 16.450 -16.023 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.982 16.853 -14.550 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.744 15.116 -14.567 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.526 13.958 -16.465 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.179 17.489 -14.159 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.944 13.724 -16.785 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.600 17.158 -14.365 1.00 0.00 H new ATOM 0 HH TYR A 3 37.242 15.980 -15.249 1.00 0.00 H new ATOM 57 N GLU A 4 30.019 18.248 -17.594 1.00 0.00 N ATOM 58 CA GLU A 4 30.547 19.413 -18.355 1.00 0.00 C ATOM 59 C GLU A 4 30.778 20.460 -17.225 1.00 0.00 C ATOM 60 O GLU A 4 29.815 21.120 -16.824 1.00 0.00 O ATOM 61 CB GLU A 4 29.633 19.682 -19.598 1.00 0.00 C ATOM 62 CG GLU A 4 29.525 21.118 -20.157 1.00 0.00 C ATOM 63 CD GLU A 4 28.591 21.264 -21.359 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.415 20.840 -21.289 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.028 21.838 -22.378 1.00 0.00 O ATOM 0 H GLU A 4 29.072 18.379 -17.238 1.00 0.00 H new ATOM 0 HA GLU A 4 31.496 19.340 -18.887 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.982 19.040 -20.407 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.626 19.353 -19.342 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.179 21.778 -19.362 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.520 21.458 -20.443 1.00 0.00 H new ATOM 72 N TYR A 5 32.035 20.542 -16.714 1.00 0.00 N ATOM 73 CA TYR A 5 32.404 21.406 -15.564 1.00 0.00 C ATOM 74 C TYR A 5 33.304 22.472 -16.185 1.00 0.00 C ATOM 75 O TYR A 5 34.428 22.192 -16.613 1.00 0.00 O ATOM 76 CB TYR A 5 32.989 20.589 -14.360 1.00 0.00 C ATOM 77 CG TYR A 5 34.501 20.264 -14.145 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.306 19.773 -15.167 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.077 20.447 -12.889 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.662 19.590 -14.975 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.430 20.248 -12.695 1.00 0.00 C ATOM 82 CZ TYR A 5 37.224 19.825 -13.738 1.00 0.00 C ATOM 83 OH TYR A 5 38.569 19.645 -13.550 1.00 0.00 O ATOM 0 H TYR A 5 32.820 20.010 -17.089 1.00 0.00 H new ATOM 0 HA TYR A 5 31.557 21.886 -15.074 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.665 21.110 -13.459 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.476 19.627 -14.374 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.866 19.532 -16.123 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.458 20.748 -12.057 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.283 19.262 -15.796 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.866 20.425 -11.723 1.00 0.00 H new ATOM 0 HH TYR A 5 38.801 19.855 -12.621 1.00 0.00 H new ATOM 93 N THR A 6 32.723 23.674 -16.260 1.00 0.00 N ATOM 94 CA THR A 6 33.256 24.801 -17.051 1.00 0.00 C ATOM 95 C THR A 6 34.086 25.685 -16.087 1.00 0.00 C ATOM 96 O THR A 6 33.574 26.088 -15.035 1.00 0.00 O ATOM 97 CB THR A 6 32.053 25.551 -17.706 1.00 0.00 C ATOM 98 OG1 THR A 6 31.009 24.664 -18.110 1.00 0.00 O ATOM 99 CG2 THR A 6 32.438 26.287 -18.986 1.00 0.00 C ATOM 0 H THR A 6 31.858 23.900 -15.769 1.00 0.00 H new ATOM 0 HA THR A 6 33.911 24.485 -17.863 1.00 0.00 H new ATOM 0 HB THR A 6 31.729 26.239 -16.925 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.279 25.180 -18.512 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.561 26.789 -19.395 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.208 27.026 -18.763 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.820 25.573 -19.715 1.00 0.00 H new ATOM 107 N ILE A 7 35.348 25.964 -16.470 1.00 0.00 N ATOM 108 CA ILE A 7 36.361 26.562 -15.555 1.00 0.00 C ATOM 109 C ILE A 7 36.708 27.931 -16.263 1.00 0.00 C ATOM 110 O ILE A 7 37.646 27.883 -17.071 1.00 0.00 O ATOM 111 CB ILE A 7 37.586 25.625 -15.169 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.355 24.074 -15.106 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.357 26.130 -13.914 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.296 23.346 -14.258 1.00 0.00 C ATOM 0 H ILE A 7 35.699 25.786 -17.411 1.00 0.00 H new ATOM 0 HA ILE A 7 35.979 26.715 -14.546 1.00 0.00 H new ATOM 0 HB ILE A 7 38.208 25.735 -16.057 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.172 23.763 -16.134 1.00 0.00 H new ATOM 0 HG13 ILE A 7 38.313 23.647 -14.809 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.182 25.452 -13.697 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.749 27.129 -14.105 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.680 26.163 -13.060 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.376 22.271 -14.421 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.460 23.566 -13.203 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.302 23.684 -14.549 1.00 0.00 H new HETATM 126 N DPR A 8 36.024 29.127 -16.082 1.00 0.00 N HETATM 127 CA DPR A 8 36.467 30.405 -16.698 1.00 0.00 C HETATM 128 CB DPR A 8 35.851 31.463 -15.765 1.00 0.00 C HETATM 129 CG DPR A 8 34.585 30.842 -15.171 1.00 0.00 C HETATM 130 CD DPR A 8 34.906 29.351 -15.128 1.00 0.00 C HETATM 131 C DPR A 8 36.040 30.503 -18.193 1.00 0.00 C HETATM 132 O DPR A 8 34.844 30.630 -18.488 1.00 0.00 O HETATM 0 HG3 DPR A 8 34.373 31.236 -14.177 1.00 0.00 H new HETATM 0 HG2 DPR A 8 33.710 31.047 -15.788 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.034 28.759 -15.408 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.189 29.045 -14.121 1.00 0.00 H new HETATM 0 HB3 DPR A 8 36.552 31.740 -14.978 1.00 0.00 H new HETATM 0 HB2 DPR A 8 35.614 32.373 -16.315 1.00 0.00 H new HETATM 0 HA DPR A 8 37.548 30.527 -16.766 1.00 0.00 H new ATOM 140 N SER A 9 37.040 30.422 -19.089 1.00 0.00 N ATOM 141 CA SER A 9 36.816 30.260 -20.553 1.00 0.00 C ATOM 142 C SER A 9 36.720 28.785 -21.043 1.00 0.00 C ATOM 143 O SER A 9 36.260 28.588 -22.174 1.00 0.00 O ATOM 144 CB SER A 9 37.962 30.970 -21.291 1.00 0.00 C ATOM 145 OG SER A 9 37.970 32.361 -20.993 1.00 0.00 O ATOM 0 H SER A 9 38.025 30.466 -18.829 1.00 0.00 H new ATOM 0 HA SER A 9 35.843 30.699 -20.772 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.915 30.527 -21.004 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.854 30.824 -22.366 1.00 0.00 H new ATOM 0 HG SER A 9 38.708 32.794 -21.471 1.00 0.00 H new ATOM 151 N TYR A 10 37.170 27.789 -20.242 1.00 0.00 N ATOM 152 CA TYR A 10 37.330 26.376 -20.667 1.00 0.00 C ATOM 153 C TYR A 10 36.023 25.587 -20.423 1.00 0.00 C ATOM 154 O TYR A 10 35.431 25.733 -19.348 1.00 0.00 O ATOM 155 CB TYR A 10 38.498 25.751 -19.827 1.00 0.00 C ATOM 156 CG TYR A 10 39.735 25.349 -20.651 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.829 24.070 -21.189 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.771 26.252 -20.862 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.937 23.700 -21.923 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.877 25.874 -21.598 1.00 0.00 C ATOM 161 CZ TYR A 10 41.961 24.602 -22.128 1.00 0.00 C ATOM 162 OH TYR A 10 43.062 24.234 -22.856 1.00 0.00 O ATOM 0 H TYR A 10 37.436 27.946 -19.270 1.00 0.00 H new ATOM 0 HA TYR A 10 37.557 26.329 -21.732 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.803 26.467 -19.064 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.123 24.870 -19.306 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.029 23.362 -21.031 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.711 27.249 -20.451 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.003 22.705 -22.337 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.680 26.577 -21.760 1.00 0.00 H new ATOM 0 HH TYR A 10 43.688 24.987 -22.906 1.00 0.00 H new ATOM 172 N THR A 11 35.643 24.695 -21.366 1.00 0.00 N ATOM 173 CA THR A 11 34.558 23.713 -21.161 1.00 0.00 C ATOM 174 C THR A 11 35.320 22.364 -21.117 1.00 0.00 C ATOM 175 O THR A 11 35.852 21.913 -22.141 1.00 0.00 O ATOM 176 CB THR A 11 33.518 23.822 -22.317 1.00 0.00 C ATOM 177 OG1 THR A 11 33.224 25.181 -22.633 1.00 0.00 O ATOM 178 CG2 THR A 11 32.161 23.162 -22.031 1.00 0.00 C ATOM 0 H THR A 11 36.079 24.637 -22.286 1.00 0.00 H new ATOM 0 HA THR A 11 33.966 23.857 -20.258 1.00 0.00 H new ATOM 0 HB THR A 11 34.008 23.296 -23.136 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.570 25.213 -23.362 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.505 23.290 -22.892 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.307 22.099 -21.841 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.707 23.628 -21.157 1.00 0.00 H new ATOM 186 N PHE A 12 35.354 21.759 -19.917 1.00 0.00 N ATOM 187 CA PHE A 12 35.915 20.390 -19.717 1.00 0.00 C ATOM 188 C PHE A 12 34.692 19.437 -19.688 1.00 0.00 C ATOM 189 O PHE A 12 33.859 19.559 -18.780 1.00 0.00 O ATOM 190 CB PHE A 12 36.712 20.291 -18.391 1.00 0.00 C ATOM 191 CG PHE A 12 38.082 20.995 -18.277 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.147 22.374 -18.105 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.243 20.247 -18.101 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.322 22.976 -17.708 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.416 20.858 -17.702 1.00 0.00 C ATOM 196 CZ PHE A 12 40.445 22.218 -17.478 1.00 0.00 C ATOM 0 H PHE A 12 35.001 22.189 -19.062 1.00 0.00 H new ATOM 0 HA PHE A 12 36.614 20.133 -20.513 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.076 20.682 -17.597 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.869 19.233 -18.182 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.270 22.978 -18.284 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.226 19.182 -18.278 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.360 24.047 -17.577 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.311 20.270 -17.565 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.350 22.688 -17.122 1.00 0.00 H new ATOM 206 N ARG A 13 34.584 18.522 -20.676 1.00 0.00 N ATOM 207 CA ARG A 13 33.386 17.645 -20.847 1.00 0.00 C ATOM 208 C ARG A 13 33.904 16.177 -20.940 1.00 0.00 C ATOM 209 O ARG A 13 34.697 15.887 -21.845 1.00 0.00 O ATOM 210 CB ARG A 13 32.470 17.979 -22.073 1.00 0.00 C ATOM 211 CG ARG A 13 32.105 19.423 -22.512 1.00 0.00 C ATOM 212 CD ARG A 13 31.191 19.489 -23.758 1.00 0.00 C ATOM 213 NE ARG A 13 31.026 20.877 -24.253 1.00 0.00 N ATOM 214 CZ ARG A 13 30.486 21.249 -25.443 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.005 20.425 -26.386 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.430 22.543 -25.695 1.00 0.00 N ATOM 0 H ARG A 13 35.311 18.365 -21.374 1.00 0.00 H new ATOM 0 HA ARG A 13 32.737 17.812 -19.987 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.933 17.505 -22.938 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.525 17.466 -21.897 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.610 19.930 -21.684 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.024 19.972 -22.718 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.612 18.869 -24.550 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.214 19.073 -23.513 1.00 0.00 H new ATOM 0 HE ARG A 13 31.349 21.626 -23.640 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.025 19.416 -26.240 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.619 20.808 -27.249 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.783 23.212 -25.010 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.034 22.875 -26.574 1.00 0.00 H new ATOM 230 N GLY A 14 33.438 15.286 -20.037 1.00 0.00 N ATOM 231 CA GLY A 14 33.792 13.841 -20.063 1.00 0.00 C ATOM 232 C GLY A 14 32.960 12.916 -19.092 1.00 0.00 C ATOM 233 O GLY A 14 31.887 13.400 -18.718 1.00 0.00 O ATOM 0 H GLY A 14 32.811 15.541 -19.274 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.667 13.473 -21.081 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.849 13.740 -19.815 1.00 0.00 H new ATOM 237 N PRO A 15 33.322 11.651 -18.638 1.00 0.00 N ATOM 238 CA PRO A 15 32.470 10.858 -17.698 1.00 0.00 C ATOM 239 C PRO A 15 32.733 11.170 -16.182 1.00 0.00 C ATOM 240 O PRO A 15 33.789 11.715 -15.837 1.00 0.00 O ATOM 241 CB PRO A 15 32.796 9.418 -18.139 1.00 0.00 C ATOM 242 CG PRO A 15 34.263 9.431 -18.544 1.00 0.00 C ATOM 243 CD PRO A 15 34.452 10.821 -19.153 1.00 0.00 C ATOM 0 HA PRO A 15 31.406 11.089 -17.755 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.620 8.711 -17.328 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.163 9.111 -18.972 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.918 9.276 -17.686 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.488 8.644 -19.263 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.413 11.247 -18.864 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.438 10.775 -20.242 1.00 0.00 H new ATOM 251 N GLY A 16 31.777 10.776 -15.311 1.00 0.00 N ATOM 252 CA GLY A 16 31.907 10.876 -13.840 1.00 0.00 C ATOM 253 C GLY A 16 31.389 12.234 -13.353 1.00 0.00 C ATOM 254 O GLY A 16 31.987 13.248 -13.724 1.00 0.00 O ATOM 0 H GLY A 16 30.888 10.377 -15.611 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.346 10.072 -13.363 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.951 10.752 -13.551 1.00 0.00 H new ATOM 258 N CYS A 17 30.301 12.227 -12.557 1.00 0.00 N ATOM 259 CA CYS A 17 29.642 13.467 -12.061 1.00 0.00 C ATOM 260 C CYS A 17 30.032 13.761 -10.551 1.00 0.00 C ATOM 261 O CYS A 17 29.232 13.379 -9.684 1.00 0.00 O ATOM 262 CB CYS A 17 28.132 13.430 -12.376 1.00 0.00 C ATOM 263 SG CYS A 17 27.816 13.295 -14.142 1.00 0.00 S ATOM 0 H CYS A 17 29.851 11.369 -12.237 1.00 0.00 H new ATOM 0 HA CYS A 17 30.019 14.338 -12.598 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.674 12.586 -11.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.659 14.333 -11.991 1.00 0.00 H new ATOM 268 N PRO A 18 31.173 14.456 -10.165 1.00 0.00 N ATOM 269 CA PRO A 18 31.436 14.884 -8.761 1.00 0.00 C ATOM 270 C PRO A 18 30.715 16.222 -8.360 1.00 0.00 C ATOM 271 O PRO A 18 30.133 16.900 -9.215 1.00 0.00 O ATOM 272 CB PRO A 18 32.983 14.928 -8.762 1.00 0.00 C ATOM 273 CG PRO A 18 33.421 15.360 -10.161 1.00 0.00 C ATOM 274 CD PRO A 18 32.331 14.773 -11.047 1.00 0.00 C ATOM 0 HA PRO A 18 31.030 14.223 -7.995 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.349 15.628 -8.011 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.396 13.950 -8.514 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.476 16.445 -10.251 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.406 14.968 -10.416 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.042 15.482 -11.823 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.687 13.875 -11.552 1.00 0.00 H new ATOM 282 N THR A 19 30.795 16.586 -7.056 1.00 0.00 N ATOM 283 CA THR A 19 30.390 17.921 -6.522 1.00 0.00 C ATOM 284 C THR A 19 31.450 19.019 -6.838 1.00 0.00 C ATOM 285 O THR A 19 32.634 18.702 -7.017 1.00 0.00 O ATOM 286 CB THR A 19 30.115 17.835 -4.985 1.00 0.00 C ATOM 287 OG1 THR A 19 30.974 16.925 -4.303 1.00 0.00 O ATOM 288 CG2 THR A 19 28.665 17.550 -4.626 1.00 0.00 C ATOM 0 H THR A 19 31.146 15.957 -6.333 1.00 0.00 H new ATOM 0 HA THR A 19 29.468 18.212 -7.025 1.00 0.00 H new ATOM 0 HB THR A 19 30.343 18.842 -4.635 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.637 16.011 -4.415 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.560 17.506 -3.542 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.030 18.343 -5.020 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.364 16.596 -5.058 1.00 0.00 H new ATOM 296 N VAL A 20 31.002 20.307 -6.888 1.00 0.00 N ATOM 297 CA VAL A 20 31.868 21.455 -7.303 1.00 0.00 C ATOM 298 C VAL A 20 31.651 22.718 -6.389 1.00 0.00 C ATOM 299 O VAL A 20 30.589 22.885 -5.777 1.00 0.00 O ATOM 300 CB VAL A 20 31.845 21.761 -8.870 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.508 20.663 -9.741 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.488 22.204 -9.487 1.00 0.00 C ATOM 0 H VAL A 20 30.049 20.577 -6.647 1.00 0.00 H new ATOM 0 HA VAL A 20 32.896 21.136 -7.129 1.00 0.00 H new ATOM 0 HB VAL A 20 32.470 22.653 -8.903 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.450 20.948 -10.792 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.553 20.551 -9.452 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.987 19.717 -9.592 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.614 22.379 -10.555 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.745 21.421 -9.332 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.152 23.123 -9.006 1.00 0.00 H new ATOM 312 N LYS A 21 32.699 23.572 -6.322 1.00 0.00 N ATOM 313 CA LYS A 21 32.734 24.835 -5.548 1.00 0.00 C ATOM 314 C LYS A 21 31.954 26.039 -6.229 1.00 0.00 C ATOM 315 O LYS A 21 31.666 25.867 -7.422 1.00 0.00 O ATOM 316 CB LYS A 21 34.243 25.169 -5.270 1.00 0.00 C ATOM 317 CG LYS A 21 35.345 25.392 -6.356 1.00 0.00 C ATOM 318 CD LYS A 21 35.140 26.582 -7.312 1.00 0.00 C ATOM 319 CE LYS A 21 36.342 26.896 -8.214 1.00 0.00 C ATOM 320 NZ LYS A 21 36.072 28.094 -9.026 1.00 0.00 N ATOM 0 H LYS A 21 33.571 23.395 -6.821 1.00 0.00 H new ATOM 0 HA LYS A 21 32.194 24.692 -4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.238 26.075 -4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.612 24.363 -4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.301 25.523 -5.849 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.423 24.484 -6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.274 26.379 -7.942 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.905 27.468 -6.722 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.231 27.055 -7.604 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.549 26.046 -8.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.831 28.217 -9.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.163 27.982 -9.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.031 28.930 -8.409 1.00 0.00 H new ATOM 334 N PRO A 22 31.626 27.266 -5.642 1.00 0.00 N ATOM 335 CA PRO A 22 30.961 28.375 -6.389 1.00 0.00 C ATOM 336 C PRO A 22 31.928 29.041 -7.415 1.00 0.00 C ATOM 337 O PRO A 22 33.063 29.363 -7.046 1.00 0.00 O ATOM 338 CB PRO A 22 30.470 29.322 -5.284 1.00 0.00 C ATOM 339 CG PRO A 22 31.377 29.087 -4.079 1.00 0.00 C ATOM 340 CD PRO A 22 31.767 27.618 -4.202 1.00 0.00 C ATOM 0 HA PRO A 22 30.132 28.040 -7.013 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.521 30.360 -5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.429 29.118 -5.032 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.252 29.737 -4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.858 29.286 -3.142 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.790 27.458 -3.861 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.123 26.992 -3.584 1.00 0.00 H new HETATM 348 N DAL A 23 31.463 29.202 -8.670 1.00 0.00 N HETATM 349 CA DAL A 23 32.332 29.564 -9.828 1.00 0.00 C HETATM 350 CB DAL A 23 31.941 30.983 -10.274 1.00 0.00 C HETATM 351 C DAL A 23 32.229 28.456 -10.927 1.00 0.00 C HETATM 352 O DAL A 23 31.644 28.645 -12.003 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.891 30.996 -10.567 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.096 31.679 -9.450 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.558 31.281 -11.122 1.00 0.00 H new HETATM 0 HA DAL A 23 33.391 29.597 -9.574 1.00 0.00 H new ATOM 358 N VAL A 24 32.772 27.254 -10.590 1.00 0.00 N ATOM 359 CA VAL A 24 32.622 25.980 -11.375 1.00 0.00 C ATOM 360 C VAL A 24 31.174 25.460 -11.038 1.00 0.00 C ATOM 361 O VAL A 24 30.872 25.233 -9.860 1.00 0.00 O ATOM 362 CB VAL A 24 33.786 24.950 -11.041 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.620 23.505 -11.603 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.224 25.422 -11.423 1.00 0.00 C ATOM 0 H VAL A 24 33.338 27.133 -9.750 1.00 0.00 H new ATOM 0 HA VAL A 24 32.721 26.129 -12.450 1.00 0.00 H new ATOM 0 HB VAL A 24 33.676 24.919 -9.957 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.477 22.899 -11.308 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.708 23.062 -11.204 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.559 23.542 -12.691 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.944 24.649 -11.154 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.273 25.607 -12.496 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.460 26.340 -10.886 1.00 0.00 H new ATOM 374 N THR A 25 30.338 25.274 -12.078 1.00 0.00 N ATOM 375 CA THR A 25 28.945 24.828 -11.958 1.00 0.00 C ATOM 376 C THR A 25 28.826 23.780 -13.098 1.00 0.00 C ATOM 377 O THR A 25 28.782 24.095 -14.294 1.00 0.00 O ATOM 378 CB THR A 25 27.923 25.973 -12.141 1.00 0.00 C ATOM 379 OG1 THR A 25 28.209 26.723 -13.316 1.00 0.00 O ATOM 380 CG2 THR A 25 27.728 26.947 -10.962 1.00 0.00 C ATOM 0 H THR A 25 30.623 25.434 -13.044 1.00 0.00 H new ATOM 0 HA THR A 25 28.721 24.435 -10.966 1.00 0.00 H new ATOM 0 HB THR A 25 26.977 25.436 -12.215 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.509 26.117 -14.026 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.984 27.697 -11.229 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.388 26.395 -10.086 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.674 27.439 -10.736 1.00 0.00 H new ATOM 388 N ILE A 26 28.738 22.530 -12.643 1.00 0.00 N ATOM 389 CA ILE A 26 28.744 21.283 -13.456 1.00 0.00 C ATOM 390 C ILE A 26 27.453 21.089 -14.335 1.00 0.00 C ATOM 391 O ILE A 26 26.442 21.766 -14.103 1.00 0.00 O ATOM 392 CB ILE A 26 29.133 20.129 -12.411 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.942 18.937 -13.049 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.966 19.557 -11.516 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.127 18.446 -12.184 1.00 0.00 C ATOM 0 H ILE A 26 28.656 22.334 -11.645 1.00 0.00 H new ATOM 0 HA ILE A 26 29.478 21.289 -14.262 1.00 0.00 H new ATOM 0 HB ILE A 26 29.782 20.683 -11.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.263 18.103 -13.223 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.321 19.248 -14.022 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.360 18.785 -10.854 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.537 20.362 -10.920 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.194 19.128 -12.155 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.633 17.625 -12.692 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.829 19.265 -12.031 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.755 18.102 -11.219 1.00 0.00 H new ATOM 407 N ARG A 27 27.514 20.148 -15.301 1.00 0.00 N ATOM 408 CA ARG A 27 26.331 19.664 -16.043 1.00 0.00 C ATOM 409 C ARG A 27 26.597 18.166 -16.159 1.00 0.00 C ATOM 410 O ARG A 27 27.465 17.698 -16.898 1.00 0.00 O ATOM 411 CB ARG A 27 26.136 20.224 -17.472 1.00 0.00 C ATOM 412 CG ARG A 27 25.613 21.643 -17.580 1.00 0.00 C ATOM 413 CD ARG A 27 25.502 22.202 -19.003 1.00 0.00 C ATOM 414 NE ARG A 27 24.958 23.582 -18.956 1.00 0.00 N ATOM 415 CZ ARG A 27 25.050 24.518 -19.936 1.00 0.00 C ATOM 416 NH1 ARG A 27 25.650 24.362 -21.125 1.00 0.00 N ATOM 417 NH2 ARG A 27 24.496 25.692 -19.696 1.00 0.00 N ATOM 0 H ARG A 27 28.385 19.702 -15.588 1.00 0.00 H new ATOM 0 HA ARG A 27 25.430 19.974 -15.515 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.093 20.173 -17.991 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.449 19.566 -18.005 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.628 21.684 -17.115 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.266 22.297 -17.002 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.481 22.203 -19.481 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.854 21.565 -19.605 1.00 0.00 H new ATOM 0 HE ARG A 27 24.467 23.854 -18.104 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.093 23.474 -21.360 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.664 25.132 -21.794 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.026 25.862 -18.807 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.538 26.429 -20.400 1.00 0.00 H new ATOM 431 N CYS A 28 25.773 17.429 -15.430 1.00 0.00 N ATOM 432 CA CYS A 28 25.686 15.956 -15.572 1.00 0.00 C ATOM 433 C CYS A 28 24.490 15.735 -16.531 1.00 0.00 C ATOM 434 O CYS A 28 23.321 15.851 -16.140 1.00 0.00 O ATOM 435 CB CYS A 28 25.535 15.277 -14.211 1.00 0.00 C ATOM 436 SG CYS A 28 25.853 13.522 -14.385 1.00 0.00 S ATOM 0 H CYS A 28 25.145 17.816 -14.726 1.00 0.00 H new ATOM 0 HA CYS A 28 26.590 15.504 -15.980 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.230 15.715 -13.494 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.530 15.439 -13.820 1.00 0.00 H new ATOM 441 N GLU A 29 24.845 15.517 -17.813 1.00 0.00 N ATOM 442 CA GLU A 29 23.898 15.575 -18.965 1.00 0.00 C ATOM 443 C GLU A 29 23.003 14.323 -19.018 1.00 0.00 C ATOM 444 O GLU A 29 23.539 13.193 -19.009 1.00 0.00 O ATOM 445 CB GLU A 29 24.639 15.745 -20.328 1.00 0.00 C ATOM 446 CG GLU A 29 25.317 17.103 -20.647 1.00 0.00 C ATOM 447 CD GLU A 29 24.355 18.225 -21.042 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.875 18.227 -22.196 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.079 19.105 -20.199 1.00 0.00 O ATOM 450 OXT GLU A 29 21.763 14.475 -19.069 1.00 0.00 O ATOM 0 H GLU A 29 25.801 15.294 -18.089 1.00 0.00 H new ATOM 0 HA GLU A 29 23.273 16.454 -18.804 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.406 14.972 -20.385 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.920 15.541 -21.122 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.886 17.422 -19.774 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.032 16.955 -21.457 1.00 0.00 H new TER 457 GLU A 29