USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 229 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 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 6 THR OG1 : rot 180:sc= 0.0336 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= -0.0954 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.504 22.609 -16.925 1.00 0.00 N ATOM 2 CA SER A 1 20.420 21.942 -15.983 1.00 0.00 C ATOM 3 C SER A 1 21.876 22.303 -16.348 1.00 0.00 C ATOM 4 O SER A 1 22.286 22.111 -17.497 1.00 0.00 O ATOM 5 CB SER A 1 20.215 20.424 -16.054 1.00 0.00 C ATOM 6 OG SER A 1 18.897 20.079 -15.652 1.00 0.00 O ATOM 0 H1 SER A 1 18.522 22.369 -16.683 1.00 0.00 H new ATOM 0 H2 SER A 1 19.633 23.639 -16.864 1.00 0.00 H new ATOM 0 H3 SER A 1 19.710 22.291 -17.893 1.00 0.00 H new ATOM 0 HA SER A 1 20.213 22.277 -14.966 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.394 20.074 -17.071 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.940 19.923 -15.412 1.00 0.00 H new ATOM 0 HG SER A 1 18.783 19.107 -15.705 1.00 0.00 H new ATOM 14 N LYS A 2 22.635 22.796 -15.350 1.00 0.00 N ATOM 15 CA LYS A 2 24.059 23.226 -15.497 1.00 0.00 C ATOM 16 C LYS A 2 25.028 21.981 -15.497 1.00 0.00 C ATOM 17 O LYS A 2 24.653 20.883 -15.076 1.00 0.00 O ATOM 18 CB LYS A 2 24.295 24.271 -14.349 1.00 0.00 C ATOM 19 CG LYS A 2 25.634 25.070 -14.342 1.00 0.00 C ATOM 20 CD LYS A 2 26.012 25.860 -13.060 1.00 0.00 C ATOM 21 CE LYS A 2 25.335 27.230 -12.808 1.00 0.00 C ATOM 22 NZ LYS A 2 25.871 28.323 -13.644 1.00 0.00 N ATOM 0 H LYS A 2 22.280 22.913 -14.401 1.00 0.00 H new ATOM 0 HA LYS A 2 24.276 23.701 -16.454 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.478 24.992 -14.382 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.217 23.744 -13.398 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.441 24.368 -14.550 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.604 25.777 -15.171 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.798 25.222 -12.203 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.090 26.021 -13.076 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.265 27.135 -12.993 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.455 27.496 -11.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.371 29.208 -13.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.886 28.441 -13.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.733 28.091 -14.648 1.00 0.00 H new ATOM 36 N TYR A 3 26.250 22.194 -16.025 1.00 0.00 N ATOM 37 CA TYR A 3 27.418 21.311 -15.909 1.00 0.00 C ATOM 38 C TYR A 3 28.466 22.298 -15.350 1.00 0.00 C ATOM 39 O TYR A 3 28.782 23.311 -15.996 1.00 0.00 O ATOM 40 CB TYR A 3 27.858 20.701 -17.268 1.00 0.00 C ATOM 41 CG TYR A 3 28.220 21.526 -18.552 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.879 22.860 -18.783 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.854 20.836 -19.582 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.117 23.458 -20.003 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.047 21.420 -20.818 1.00 0.00 C ATOM 46 CZ TYR A 3 28.688 22.734 -21.027 1.00 0.00 C ATOM 47 OH TYR A 3 28.917 23.325 -22.242 1.00 0.00 O ATOM 0 H TYR A 3 26.455 23.031 -16.571 1.00 0.00 H new ATOM 0 HA TYR A 3 27.244 20.429 -15.293 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.732 20.087 -17.051 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.058 20.023 -17.564 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.420 23.434 -17.992 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.200 19.827 -19.411 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.856 24.495 -20.156 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.480 20.846 -21.623 1.00 0.00 H new ATOM 0 HH TYR A 3 29.326 22.674 -22.850 1.00 0.00 H new ATOM 57 N GLU A 4 28.939 22.047 -14.111 1.00 0.00 N ATOM 58 CA GLU A 4 30.086 22.791 -13.534 1.00 0.00 C ATOM 59 C GLU A 4 31.210 21.753 -13.730 1.00 0.00 C ATOM 60 O GLU A 4 31.332 20.801 -12.946 1.00 0.00 O ATOM 61 CB GLU A 4 29.827 23.242 -12.074 1.00 0.00 C ATOM 62 CG GLU A 4 31.065 23.855 -11.387 1.00 0.00 C ATOM 63 CD GLU A 4 30.763 24.405 -10.001 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.030 25.413 -9.898 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.259 23.833 -9.006 1.00 0.00 O ATOM 0 H GLU A 4 28.548 21.338 -13.490 1.00 0.00 H new ATOM 0 HA GLU A 4 30.316 23.751 -13.997 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.019 23.973 -12.067 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.487 22.385 -11.493 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.844 23.096 -11.309 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.461 24.656 -12.011 1.00 0.00 H new ATOM 72 N TYR A 5 31.958 21.966 -14.829 1.00 0.00 N ATOM 73 CA TYR A 5 32.871 20.949 -15.361 1.00 0.00 C ATOM 74 C TYR A 5 34.242 21.629 -15.564 1.00 0.00 C ATOM 75 O TYR A 5 34.427 22.346 -16.554 1.00 0.00 O ATOM 76 CB TYR A 5 32.153 20.308 -16.613 1.00 0.00 C ATOM 77 CG TYR A 5 32.219 21.011 -17.993 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.565 22.219 -18.198 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.917 20.444 -19.052 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.637 22.857 -19.417 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.954 21.071 -20.283 1.00 0.00 C ATOM 82 CZ TYR A 5 32.314 22.276 -20.466 1.00 0.00 C ATOM 83 OH TYR A 5 32.366 22.905 -21.683 1.00 0.00 O ATOM 0 H TYR A 5 31.945 22.835 -15.363 1.00 0.00 H new ATOM 0 HA TYR A 5 33.091 20.104 -14.709 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.560 19.305 -16.741 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.099 20.194 -16.358 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.995 22.662 -17.395 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.434 19.506 -18.912 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.160 23.817 -19.550 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.487 20.614 -21.104 1.00 0.00 H new ATOM 0 HH TYR A 5 32.884 22.359 -22.311 1.00 0.00 H new ATOM 93 N THR A 6 35.179 21.397 -14.614 1.00 0.00 N ATOM 94 CA THR A 6 36.590 21.843 -14.708 1.00 0.00 C ATOM 95 C THR A 6 37.366 20.767 -15.497 1.00 0.00 C ATOM 96 O THR A 6 37.403 19.599 -15.088 1.00 0.00 O ATOM 97 CB THR A 6 37.265 21.983 -13.300 1.00 0.00 C ATOM 98 OG1 THR A 6 36.781 21.016 -12.373 1.00 0.00 O ATOM 99 CG2 THR A 6 37.155 23.362 -12.673 1.00 0.00 C ATOM 0 H THR A 6 34.975 20.890 -13.753 1.00 0.00 H new ATOM 0 HA THR A 6 36.610 22.819 -15.192 1.00 0.00 H new ATOM 0 HB THR A 6 38.321 21.808 -13.507 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.229 21.138 -11.510 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.651 23.361 -11.702 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.631 24.096 -13.323 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.104 23.620 -12.543 1.00 0.00 H new ATOM 107 N ILE A 7 38.025 21.216 -16.585 1.00 0.00 N ATOM 108 CA ILE A 7 38.872 20.347 -17.452 1.00 0.00 C ATOM 109 C ILE A 7 40.310 20.470 -16.798 1.00 0.00 C ATOM 110 O ILE A 7 40.846 21.576 -16.946 1.00 0.00 O ATOM 111 CB ILE A 7 38.784 20.614 -19.008 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.365 20.828 -19.648 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.585 19.541 -19.826 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.249 19.782 -19.524 1.00 0.00 C ATOM 0 H ILE A 7 37.990 22.188 -16.893 1.00 0.00 H new ATOM 0 HA ILE A 7 38.519 19.316 -17.464 1.00 0.00 H new ATOM 0 HB ILE A 7 39.247 21.598 -19.084 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.972 21.757 -19.236 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.523 20.994 -20.714 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.501 19.758 -20.891 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.634 19.568 -19.532 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.177 18.551 -19.624 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.358 20.138 -20.040 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.578 18.844 -19.972 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.018 19.620 -18.471 1.00 0.00 H new HETATM 126 N DPR A 8 40.920 19.488 -16.031 1.00 0.00 N HETATM 127 CA DPR A 8 42.157 19.737 -15.244 1.00 0.00 C HETATM 128 CB DPR A 8 42.721 18.318 -15.057 1.00 0.00 C HETATM 129 CG DPR A 8 41.525 17.362 -15.068 1.00 0.00 C HETATM 130 CD DPR A 8 40.507 18.059 -15.965 1.00 0.00 C HETATM 131 C DPR A 8 41.813 20.532 -13.940 1.00 0.00 C HETATM 132 O DPR A 8 41.453 19.963 -12.903 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.800 16.383 -15.461 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.131 17.204 -14.064 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.500 17.963 -15.558 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.493 17.612 -16.959 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.420 18.072 -15.856 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.269 18.240 -14.118 1.00 0.00 H new HETATM 0 HA DPR A 8 42.908 20.375 -15.710 1.00 0.00 H new ATOM 140 N SER A 9 41.883 21.871 -14.085 1.00 0.00 N ATOM 141 CA SER A 9 41.353 22.869 -13.104 1.00 0.00 C ATOM 142 C SER A 9 40.607 24.074 -13.785 1.00 0.00 C ATOM 143 O SER A 9 40.294 25.063 -13.106 1.00 0.00 O ATOM 144 CB SER A 9 42.518 23.361 -12.218 1.00 0.00 C ATOM 145 OG SER A 9 43.480 24.051 -13.004 1.00 0.00 O ATOM 0 H SER A 9 42.316 22.308 -14.899 1.00 0.00 H new ATOM 0 HA SER A 9 40.600 22.372 -12.492 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.137 24.019 -11.437 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.987 22.513 -11.719 1.00 0.00 H new ATOM 0 HG SER A 9 44.212 24.359 -12.429 1.00 0.00 H new ATOM 151 N TYR A 10 40.297 23.980 -15.104 1.00 0.00 N ATOM 152 CA TYR A 10 39.818 25.111 -15.931 1.00 0.00 C ATOM 153 C TYR A 10 38.275 25.025 -16.030 1.00 0.00 C ATOM 154 O TYR A 10 37.755 24.169 -16.760 1.00 0.00 O ATOM 155 CB TYR A 10 40.489 25.055 -17.345 1.00 0.00 C ATOM 156 CG TYR A 10 40.476 26.416 -18.076 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.343 26.840 -18.766 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.567 27.273 -17.978 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.293 28.104 -19.318 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.515 28.529 -18.549 1.00 0.00 C ATOM 161 CZ TYR A 10 40.381 28.945 -19.216 1.00 0.00 C ATOM 162 OH TYR A 10 40.327 30.204 -19.755 1.00 0.00 O ATOM 0 H TYR A 10 40.374 23.107 -15.625 1.00 0.00 H new ATOM 0 HA TYR A 10 40.090 26.063 -15.476 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.520 24.716 -17.238 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.972 24.316 -17.957 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.498 26.175 -18.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.457 26.955 -17.454 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.401 28.435 -19.830 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.366 29.189 -18.473 1.00 0.00 H new ATOM 0 HH TYR A 10 41.176 30.666 -19.594 1.00 0.00 H new ATOM 172 N THR A 11 37.556 25.909 -15.300 1.00 0.00 N ATOM 173 CA THR A 11 36.073 25.835 -15.148 1.00 0.00 C ATOM 174 C THR A 11 35.389 26.534 -16.365 1.00 0.00 C ATOM 175 O THR A 11 35.809 27.627 -16.767 1.00 0.00 O ATOM 176 CB THR A 11 35.607 26.490 -13.795 1.00 0.00 C ATOM 177 OG1 THR A 11 36.554 26.315 -12.746 1.00 0.00 O ATOM 178 CG2 THR A 11 34.259 25.982 -13.246 1.00 0.00 C ATOM 0 H THR A 11 37.979 26.691 -14.800 1.00 0.00 H new ATOM 0 HA THR A 11 35.775 24.787 -15.123 1.00 0.00 H new ATOM 0 HB THR A 11 35.502 27.538 -14.076 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.219 26.740 -11.929 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.030 26.496 -12.312 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.472 26.182 -13.973 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.321 24.909 -13.064 1.00 0.00 H new ATOM 186 N PHE A 12 34.307 25.908 -16.864 1.00 0.00 N ATOM 187 CA PHE A 12 33.383 26.529 -17.856 1.00 0.00 C ATOM 188 C PHE A 12 31.961 26.161 -17.357 1.00 0.00 C ATOM 189 O PHE A 12 31.696 24.974 -17.131 1.00 0.00 O ATOM 190 CB PHE A 12 33.523 26.097 -19.343 1.00 0.00 C ATOM 191 CG PHE A 12 34.904 25.725 -19.928 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.790 26.708 -20.349 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.229 24.389 -20.140 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.933 26.362 -21.045 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.359 24.058 -20.852 1.00 0.00 C ATOM 196 CZ PHE A 12 37.219 25.035 -21.291 1.00 0.00 C ATOM 0 H PHE A 12 34.041 24.960 -16.598 1.00 0.00 H new ATOM 0 HA PHE A 12 33.619 27.593 -17.891 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.870 25.237 -19.490 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.124 26.908 -19.952 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.585 27.746 -20.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.593 23.610 -19.745 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.604 27.132 -21.397 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.572 23.021 -21.067 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.117 24.765 -21.827 1.00 0.00 H new ATOM 206 N ARG A 13 31.059 27.148 -17.224 1.00 0.00 N ATOM 207 CA ARG A 13 29.724 26.940 -16.580 1.00 0.00 C ATOM 208 C ARG A 13 28.656 27.492 -17.558 1.00 0.00 C ATOM 209 O ARG A 13 28.704 28.680 -17.902 1.00 0.00 O ATOM 210 CB ARG A 13 29.585 27.612 -15.186 1.00 0.00 C ATOM 211 CG ARG A 13 30.567 27.154 -14.077 1.00 0.00 C ATOM 212 CD ARG A 13 30.317 27.798 -12.708 1.00 0.00 C ATOM 213 NE ARG A 13 31.315 27.307 -11.725 1.00 0.00 N ATOM 214 CZ ARG A 13 31.626 27.885 -10.536 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.087 29.007 -10.036 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.547 27.287 -9.804 1.00 0.00 N ATOM 0 H ARG A 13 31.217 28.102 -17.549 1.00 0.00 H new ATOM 0 HA ARG A 13 29.594 25.874 -16.391 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.701 28.688 -15.317 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.569 27.442 -14.829 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.501 26.071 -13.974 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.585 27.382 -14.392 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.380 28.883 -12.791 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.310 27.562 -12.365 1.00 0.00 H new ATOM 0 HE ARG A 13 31.816 26.452 -11.966 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.372 29.508 -10.563 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.392 29.359 -9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.989 26.431 -10.140 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.817 27.681 -8.903 1.00 0.00 H new ATOM 230 N GLY A 14 27.714 26.622 -17.983 1.00 0.00 N ATOM 231 CA GLY A 14 26.610 26.988 -18.909 1.00 0.00 C ATOM 232 C GLY A 14 25.269 26.193 -18.692 1.00 0.00 C ATOM 233 O GLY A 14 25.106 25.743 -17.551 1.00 0.00 O ATOM 0 H GLY A 14 27.694 25.644 -17.695 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.405 28.053 -18.803 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.947 26.829 -19.933 1.00 0.00 H new ATOM 237 N PRO A 15 24.269 25.991 -19.638 1.00 0.00 N ATOM 238 CA PRO A 15 22.941 25.357 -19.311 1.00 0.00 C ATOM 239 C PRO A 15 22.673 23.898 -19.844 1.00 0.00 C ATOM 240 O PRO A 15 21.583 23.545 -20.315 1.00 0.00 O ATOM 241 CB PRO A 15 22.058 26.443 -19.950 1.00 0.00 C ATOM 242 CG PRO A 15 22.829 27.060 -21.134 1.00 0.00 C ATOM 243 CD PRO A 15 24.242 26.482 -21.044 1.00 0.00 C ATOM 0 HA PRO A 15 22.792 25.138 -18.254 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.116 26.014 -20.293 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.810 27.211 -19.217 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.360 26.805 -22.084 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.845 28.148 -21.068 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.404 25.679 -21.763 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.007 27.236 -21.231 1.00 0.00 H new ATOM 251 N GLY A 16 23.748 23.115 -19.752 1.00 0.00 N ATOM 252 CA GLY A 16 23.891 21.801 -20.402 1.00 0.00 C ATOM 253 C GLY A 16 24.394 20.716 -19.430 1.00 0.00 C ATOM 254 O GLY A 16 25.069 21.036 -18.445 1.00 0.00 O ATOM 0 H GLY A 16 24.570 23.380 -19.209 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.929 21.497 -20.816 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.585 21.886 -21.238 1.00 0.00 H new ATOM 258 N CYS A 17 24.082 19.430 -19.728 1.00 0.00 N ATOM 259 CA CYS A 17 24.679 18.253 -19.029 1.00 0.00 C ATOM 260 C CYS A 17 24.997 17.156 -20.126 1.00 0.00 C ATOM 261 O CYS A 17 24.221 16.191 -20.207 1.00 0.00 O ATOM 262 CB CYS A 17 23.823 17.794 -17.823 1.00 0.00 C ATOM 263 SG CYS A 17 24.591 16.387 -16.989 1.00 0.00 S ATOM 0 H CYS A 17 23.413 19.175 -20.455 1.00 0.00 H new ATOM 0 HA CYS A 17 25.624 18.506 -18.549 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.705 18.619 -17.120 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.824 17.520 -18.163 1.00 0.00 H new ATOM 268 N PRO A 18 26.094 17.220 -20.974 1.00 0.00 N ATOM 269 CA PRO A 18 26.502 16.106 -21.877 1.00 0.00 C ATOM 270 C PRO A 18 27.313 14.986 -21.140 1.00 0.00 C ATOM 271 O PRO A 18 27.792 15.212 -20.020 1.00 0.00 O ATOM 272 CB PRO A 18 27.282 16.883 -22.963 1.00 0.00 C ATOM 273 CG PRO A 18 27.929 18.095 -22.294 1.00 0.00 C ATOM 274 CD PRO A 18 26.994 18.393 -21.130 1.00 0.00 C ATOM 0 HA PRO A 18 25.680 15.519 -22.287 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.041 16.247 -23.417 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.612 17.200 -23.762 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.940 17.874 -21.952 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.002 18.941 -22.978 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.562 18.566 -20.216 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.417 19.297 -21.323 1.00 0.00 H new ATOM 282 N THR A 19 27.502 13.810 -21.794 1.00 0.00 N ATOM 283 CA THR A 19 28.433 12.743 -21.310 1.00 0.00 C ATOM 284 C THR A 19 29.924 13.121 -21.624 1.00 0.00 C ATOM 285 O THR A 19 30.221 13.646 -22.704 1.00 0.00 O ATOM 286 CB THR A 19 28.000 11.314 -21.755 1.00 0.00 C ATOM 287 OG1 THR A 19 28.756 10.391 -20.986 1.00 0.00 O ATOM 288 CG2 THR A 19 28.139 10.888 -23.230 1.00 0.00 C ATOM 0 H THR A 19 27.022 13.571 -22.662 1.00 0.00 H new ATOM 0 HA THR A 19 28.366 12.694 -20.223 1.00 0.00 H new ATOM 0 HB THR A 19 26.921 11.325 -21.600 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.509 9.476 -21.237 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.788 9.863 -23.347 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.542 11.550 -23.858 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.185 10.950 -23.530 1.00 0.00 H new ATOM 296 N LEU A 20 30.807 12.846 -20.649 1.00 0.00 N ATOM 297 CA LEU A 20 32.223 13.319 -20.625 1.00 0.00 C ATOM 298 C LEU A 20 33.127 12.194 -20.068 1.00 0.00 C ATOM 299 O LEU A 20 32.820 11.597 -19.030 1.00 0.00 O ATOM 300 CB LEU A 20 32.360 14.630 -19.756 1.00 0.00 C ATOM 301 CG LEU A 20 31.919 15.992 -20.423 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.549 17.081 -19.388 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.964 16.581 -21.419 1.00 0.00 C ATOM 0 H LEU A 20 30.564 12.280 -19.836 1.00 0.00 H new ATOM 0 HA LEU A 20 32.538 13.561 -21.640 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.774 14.495 -18.847 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.402 14.726 -19.452 1.00 0.00 H new ATOM 0 HG LEU A 20 31.029 15.717 -20.990 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.255 17.992 -19.908 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.721 16.731 -18.772 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.411 17.288 -18.753 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.585 17.515 -21.833 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.901 16.770 -20.894 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.138 15.870 -22.227 1.00 0.00 H new ATOM 315 N LYS A 21 34.272 11.981 -20.754 1.00 0.00 N ATOM 316 CA LYS A 21 35.256 10.908 -20.468 1.00 0.00 C ATOM 317 C LYS A 21 35.908 10.909 -19.020 1.00 0.00 C ATOM 318 O LYS A 21 35.838 11.986 -18.414 1.00 0.00 O ATOM 319 CB LYS A 21 36.350 10.910 -21.598 1.00 0.00 C ATOM 320 CG LYS A 21 36.063 10.147 -22.927 1.00 0.00 C ATOM 321 CD LYS A 21 35.018 10.704 -23.928 1.00 0.00 C ATOM 322 CE LYS A 21 35.485 11.836 -24.862 1.00 0.00 C ATOM 323 NZ LYS A 21 34.391 12.249 -25.755 1.00 0.00 N ATOM 0 H LYS A 21 34.546 12.565 -21.544 1.00 0.00 H new ATOM 0 HA LYS A 21 34.688 9.978 -20.469 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.558 11.949 -21.853 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.264 10.497 -21.172 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.009 10.058 -23.461 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.751 9.137 -22.661 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.665 9.878 -24.546 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.161 11.065 -23.359 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.822 12.688 -24.271 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.338 11.500 -25.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.721 13.013 -26.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.088 11.438 -26.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.589 12.588 -25.187 1.00 0.00 H new ATOM 337 N PRO A 22 36.543 9.822 -18.421 1.00 0.00 N ATOM 338 CA PRO A 22 37.045 9.848 -17.017 1.00 0.00 C ATOM 339 C PRO A 22 38.275 10.785 -16.805 1.00 0.00 C ATOM 340 O PRO A 22 39.121 10.904 -17.699 1.00 0.00 O ATOM 341 CB PRO A 22 37.332 8.367 -16.708 1.00 0.00 C ATOM 342 CG PRO A 22 37.589 7.694 -18.054 1.00 0.00 C ATOM 343 CD PRO A 22 36.686 8.461 -19.011 1.00 0.00 C ATOM 0 HA PRO A 22 36.319 10.279 -16.328 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.196 8.267 -16.051 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.487 7.905 -16.197 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.637 7.766 -18.346 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.338 6.634 -18.027 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.123 8.510 -20.008 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.716 7.973 -19.111 1.00 0.00 H new HETATM 351 N DAL A 23 38.320 11.425 -15.622 1.00 0.00 N HETATM 352 CA DAL A 23 39.319 12.479 -15.278 1.00 0.00 C HETATM 353 CB DAL A 23 39.714 12.243 -13.815 1.00 0.00 C HETATM 354 C DAL A 23 38.900 13.972 -15.450 1.00 0.00 C HETATM 355 O DAL A 23 39.803 14.816 -15.450 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.830 12.323 -13.182 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.146 11.248 -13.711 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.447 12.990 -13.511 1.00 0.00 H new HETATM 0 HA DAL A 23 40.124 12.364 -16.004 1.00 0.00 H new HETATM 0 H DAL A 23 38.041 10.739 -14.921 1.00 0.00 H new ATOM 361 N ILE A 24 37.591 14.306 -15.549 1.00 0.00 N ATOM 362 CA ILE A 24 37.059 15.702 -15.514 1.00 0.00 C ATOM 363 C ILE A 24 36.097 15.642 -14.277 1.00 0.00 C ATOM 364 O ILE A 24 35.242 14.748 -14.186 1.00 0.00 O ATOM 365 CB ILE A 24 36.367 16.147 -16.860 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.303 16.095 -18.138 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.693 17.572 -16.771 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.607 15.963 -19.500 1.00 0.00 C ATOM 0 H ILE A 24 36.857 13.606 -15.657 1.00 0.00 H new ATOM 0 HA ILE A 24 37.830 16.466 -15.417 1.00 0.00 H new ATOM 0 HB ILE A 24 35.593 15.391 -16.993 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.909 17.001 -18.152 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.988 15.255 -18.024 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.235 17.818 -17.729 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.928 17.565 -15.995 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.450 18.318 -16.528 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.357 15.939 -20.291 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.025 15.042 -19.523 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.945 16.815 -19.654 1.00 0.00 H new ATOM 380 N THR A 25 36.183 16.669 -13.405 1.00 0.00 N ATOM 381 CA THR A 25 35.254 16.845 -12.251 1.00 0.00 C ATOM 382 C THR A 25 33.985 17.632 -12.753 1.00 0.00 C ATOM 383 O THR A 25 33.907 18.866 -12.752 1.00 0.00 O ATOM 384 CB THR A 25 35.997 17.507 -11.085 1.00 0.00 C ATOM 385 OG1 THR A 25 37.306 16.975 -10.890 1.00 0.00 O ATOM 386 CG2 THR A 25 35.322 17.540 -9.701 1.00 0.00 C ATOM 0 H THR A 25 36.892 17.400 -13.474 1.00 0.00 H new ATOM 0 HA THR A 25 34.900 15.890 -11.862 1.00 0.00 H new ATOM 0 HB THR A 25 36.004 18.536 -11.446 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.736 17.432 -10.137 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.977 18.042 -8.989 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.378 18.081 -9.769 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.133 16.521 -9.364 1.00 0.00 H new ATOM 394 N VAL A 26 33.040 16.802 -13.157 1.00 0.00 N ATOM 395 CA VAL A 26 31.783 17.178 -13.868 1.00 0.00 C ATOM 396 C VAL A 26 30.710 17.067 -12.734 1.00 0.00 C ATOM 397 O VAL A 26 30.564 15.997 -12.126 1.00 0.00 O ATOM 398 CB VAL A 26 31.492 16.247 -15.114 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.212 16.651 -15.917 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.640 16.087 -16.147 1.00 0.00 C ATOM 0 H VAL A 26 33.110 15.796 -13.002 1.00 0.00 H new ATOM 0 HA VAL A 26 31.813 18.170 -14.318 1.00 0.00 H new ATOM 0 HB VAL A 26 31.357 15.290 -14.610 1.00 0.00 H new ATOM 0 HG11 VAL A 26 30.078 15.968 -16.756 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.341 16.599 -15.264 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.324 17.668 -16.292 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.316 15.426 -16.951 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.896 17.063 -16.560 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.514 15.660 -15.656 1.00 0.00 H new ATOM 410 N ARG A 27 29.981 18.176 -12.474 1.00 0.00 N ATOM 411 CA ARG A 27 28.963 18.260 -11.398 1.00 0.00 C ATOM 412 C ARG A 27 27.746 18.901 -12.113 1.00 0.00 C ATOM 413 O ARG A 27 27.694 20.126 -12.287 1.00 0.00 O ATOM 414 CB ARG A 27 29.550 19.063 -10.197 1.00 0.00 C ATOM 415 CG ARG A 27 28.714 19.050 -8.890 1.00 0.00 C ATOM 416 CD ARG A 27 29.285 19.864 -7.710 1.00 0.00 C ATOM 417 NE ARG A 27 30.383 19.167 -6.979 1.00 0.00 N ATOM 418 CZ ARG A 27 31.263 19.738 -6.117 1.00 0.00 C ATOM 419 NH1 ARG A 27 31.303 21.032 -5.769 1.00 0.00 N ATOM 420 NH2 ARG A 27 32.165 18.943 -5.571 1.00 0.00 N ATOM 0 H ARG A 27 30.081 19.041 -13.005 1.00 0.00 H new ATOM 0 HA ARG A 27 28.662 17.315 -10.947 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.541 18.669 -9.973 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.682 20.099 -10.509 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.717 19.428 -9.117 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.597 18.015 -8.568 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.657 20.818 -8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.479 20.088 -7.011 1.00 0.00 H new ATOM 0 HE ARG A 27 30.482 18.165 -7.143 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.628 21.687 -6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 27 32.008 21.361 -5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 27 32.177 17.950 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 27 32.849 19.322 -4.917 1.00 0.00 H new ATOM 434 N CYS A 28 26.783 18.041 -12.522 1.00 0.00 N ATOM 435 CA CYS A 28 25.552 18.456 -13.246 1.00 0.00 C ATOM 436 C CYS A 28 24.551 19.162 -12.280 1.00 0.00 C ATOM 437 O CYS A 28 23.721 18.537 -11.609 1.00 0.00 O ATOM 438 CB CYS A 28 24.940 17.272 -14.023 1.00 0.00 C ATOM 439 SG CYS A 28 25.852 17.015 -15.560 1.00 0.00 S ATOM 0 H CYS A 28 26.836 17.035 -12.360 1.00 0.00 H new ATOM 0 HA CYS A 28 25.815 19.199 -13.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.973 16.369 -13.414 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.891 17.471 -14.241 1.00 0.00 H new ATOM 444 N GLU A 29 24.708 20.511 -12.211 1.00 0.00 N ATOM 445 CA GLU A 29 23.921 21.482 -11.382 1.00 0.00 C ATOM 446 C GLU A 29 24.100 21.218 -9.870 1.00 0.00 C ATOM 447 O GLU A 29 23.883 20.068 -9.430 1.00 0.00 O ATOM 448 CB GLU A 29 22.421 21.637 -11.810 1.00 0.00 C ATOM 449 CG GLU A 29 21.704 22.955 -11.440 1.00 0.00 C ATOM 450 CD GLU A 29 20.252 22.956 -11.897 1.00 0.00 C ATOM 451 OE1 GLU A 29 19.429 22.239 -11.288 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.928 23.673 -12.868 1.00 0.00 O ATOM 453 OXT GLU A 29 24.455 22.162 -9.132 1.00 0.00 O ATOM 0 H GLU A 29 25.426 20.983 -12.761 1.00 0.00 H new ATOM 0 HA GLU A 29 24.352 22.461 -11.590 1.00 0.00 H new ATOM 0 HB2 GLU A 29 22.366 21.517 -12.892 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.859 20.814 -11.369 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.745 23.101 -10.361 1.00 0.00 H new ATOM 0 HG3 GLU A 29 22.229 23.795 -11.895 1.00 0.00 H new TER 460 GLU A 29