USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= -0.13 (180deg=-0.546) USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.22) USER MOD Single : A 31 HIS : no HD1:sc= -0.0501 X(o=-0.05,f=0.00094) USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0541) USER MOD Single : A 33 TYR OH : rot 39:sc= 1.27 USER MOD Single : A 37 HIS :FLIP no HD1:sc= 0.0398 F(o=-0.95,f=0.04) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 2.745 8.707 -22.622 1.00 0.00 N ATOM 41 CA GLY A 4 1.617 8.331 -23.454 1.00 0.00 C ATOM 42 C GLY A 4 0.855 7.190 -22.846 1.00 0.00 C ATOM 43 O GLY A 4 -0.089 6.669 -23.427 1.00 0.00 O ATOM 0 HA2 GLY A 4 0.955 9.187 -23.583 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.970 8.049 -24.446 1.00 0.00 H new ATOM 47 N THR A 5 1.277 6.797 -21.680 1.00 0.00 N ATOM 48 CA THR A 5 0.667 5.751 -20.965 1.00 0.00 C ATOM 49 C THR A 5 -0.311 6.375 -19.997 1.00 0.00 C ATOM 50 O THR A 5 0.055 7.241 -19.202 1.00 0.00 O ATOM 51 CB THR A 5 1.735 4.963 -20.187 1.00 0.00 C ATOM 52 OG1 THR A 5 2.810 4.625 -21.085 1.00 0.00 O ATOM 53 CG2 THR A 5 1.153 3.685 -19.594 1.00 0.00 C ATOM 0 H THR A 5 2.075 7.215 -21.201 1.00 0.00 H new ATOM 0 HA THR A 5 0.157 5.066 -21.642 1.00 0.00 H new ATOM 0 HB THR A 5 2.100 5.583 -19.368 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.497 4.124 -20.598 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.931 3.149 -19.050 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.341 3.937 -18.912 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.770 3.053 -20.396 1.00 0.00 H new ATOM 61 N PHE A 6 -1.533 6.004 -20.117 1.00 0.00 N ATOM 62 CA PHE A 6 -2.549 6.471 -19.231 1.00 0.00 C ATOM 63 C PHE A 6 -2.927 5.352 -18.314 1.00 0.00 C ATOM 64 O PHE A 6 -2.868 4.186 -18.697 1.00 0.00 O ATOM 65 CB PHE A 6 -3.751 7.013 -19.999 1.00 0.00 C ATOM 66 CG PHE A 6 -3.439 8.272 -20.760 1.00 0.00 C ATOM 67 CD1 PHE A 6 -3.586 9.506 -20.154 1.00 0.00 C ATOM 68 CD2 PHE A 6 -2.986 8.222 -22.068 1.00 0.00 C ATOM 69 CE1 PHE A 6 -3.293 10.667 -20.835 1.00 0.00 C ATOM 70 CE2 PHE A 6 -2.693 9.379 -22.754 1.00 0.00 C ATOM 71 CZ PHE A 6 -2.846 10.602 -22.136 1.00 0.00 C ATOM 0 H PHE A 6 -1.865 5.362 -20.837 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.169 7.304 -18.640 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.105 6.252 -20.695 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.564 7.209 -19.300 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.935 9.560 -19.133 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.861 7.266 -22.554 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.413 11.625 -20.350 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.344 9.329 -23.775 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.615 11.510 -22.673 1.00 0.00 H new ATOM 81 N THR A 7 -3.229 5.672 -17.106 1.00 0.00 N ATOM 82 CA THR A 7 -3.533 4.682 -16.140 1.00 0.00 C ATOM 83 C THR A 7 -4.857 4.964 -15.427 1.00 0.00 C ATOM 84 O THR A 7 -4.993 5.928 -14.667 1.00 0.00 O ATOM 85 CB THR A 7 -2.353 4.537 -15.152 1.00 0.00 C ATOM 86 OG1 THR A 7 -1.190 4.125 -15.901 1.00 0.00 O ATOM 87 CG2 THR A 7 -2.640 3.508 -14.079 1.00 0.00 C ATOM 0 H THR A 7 -3.272 6.631 -16.760 1.00 0.00 H new ATOM 0 HA THR A 7 -3.669 3.729 -16.651 1.00 0.00 H new ATOM 0 HB THR A 7 -2.191 5.495 -14.658 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.427 4.028 -15.294 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.786 3.437 -13.405 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.523 3.807 -13.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.818 2.538 -14.543 1.00 0.00 H new ATOM 95 N SER A 8 -5.830 4.162 -15.755 1.00 0.00 N ATOM 96 CA SER A 8 -7.105 4.175 -15.124 1.00 0.00 C ATOM 97 C SER A 8 -7.507 2.728 -14.980 1.00 0.00 C ATOM 98 O SER A 8 -7.974 2.096 -15.939 1.00 0.00 O ATOM 99 CB SER A 8 -8.123 4.947 -15.971 1.00 0.00 C ATOM 100 OG SER A 8 -9.354 5.152 -15.279 1.00 0.00 O ATOM 0 H SER A 8 -5.748 3.462 -16.493 1.00 0.00 H new ATOM 0 HA SER A 8 -7.068 4.674 -14.156 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.701 5.912 -16.253 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.314 4.400 -16.895 1.00 0.00 H new ATOM 0 HG SER A 8 -9.973 5.649 -15.853 1.00 0.00 H new ATOM 106 N ASP A 9 -7.205 2.183 -13.814 1.00 0.00 N ATOM 107 CA ASP A 9 -7.443 0.768 -13.478 1.00 0.00 C ATOM 108 C ASP A 9 -6.628 -0.147 -14.391 1.00 0.00 C ATOM 109 O ASP A 9 -7.023 -1.277 -14.660 1.00 0.00 O ATOM 110 CB ASP A 9 -8.935 0.385 -13.572 1.00 0.00 C ATOM 111 CG ASP A 9 -9.819 0.969 -12.493 1.00 0.00 C ATOM 112 OD1 ASP A 9 -10.268 2.118 -12.629 1.00 0.00 O ATOM 113 OD2 ASP A 9 -10.145 0.260 -11.516 1.00 0.00 O ATOM 0 H ASP A 9 -6.779 2.712 -13.053 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.126 0.636 -12.444 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.315 0.704 -14.543 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.018 -0.701 -13.538 1.00 0.00 H new ATOM 118 N LEU A 10 -5.460 0.328 -14.830 1.00 0.00 N ATOM 119 CA LEU A 10 -4.619 -0.455 -15.749 1.00 0.00 C ATOM 120 C LEU A 10 -3.984 -1.610 -14.977 1.00 0.00 C ATOM 121 O LEU A 10 -3.989 -2.753 -15.420 1.00 0.00 O ATOM 122 CB LEU A 10 -3.538 0.480 -16.385 1.00 0.00 C ATOM 123 CG LEU A 10 -2.612 -0.083 -17.508 1.00 0.00 C ATOM 124 CD1 LEU A 10 -1.907 1.063 -18.209 1.00 0.00 C ATOM 125 CD2 LEU A 10 -1.546 -1.027 -16.954 1.00 0.00 C ATOM 0 H LEU A 10 -5.076 1.237 -14.571 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.218 -0.873 -16.558 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.054 1.350 -16.791 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.897 0.837 -15.579 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.246 -0.638 -18.199 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.261 0.668 -18.993 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.647 1.730 -18.651 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.306 1.616 -17.488 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.925 -1.394 -17.771 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.923 -0.492 -16.237 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.028 -1.869 -16.458 1.00 0.00 H new ATOM 137 N SER A 11 -3.498 -1.305 -13.817 1.00 0.00 N ATOM 138 CA SER A 11 -2.924 -2.278 -12.922 1.00 0.00 C ATOM 139 C SER A 11 -3.877 -2.411 -11.729 1.00 0.00 C ATOM 140 O SER A 11 -3.764 -3.315 -10.896 1.00 0.00 O ATOM 141 CB SER A 11 -1.540 -1.761 -12.487 1.00 0.00 C ATOM 142 OG SER A 11 -0.826 -2.679 -11.678 1.00 0.00 O ATOM 0 H SER A 11 -3.485 -0.353 -13.450 1.00 0.00 H new ATOM 0 HA SER A 11 -2.796 -3.255 -13.387 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.949 -1.534 -13.375 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.665 -0.826 -11.940 1.00 0.00 H new ATOM 0 HG SER A 11 0.043 -2.295 -11.436 1.00 0.00 H new ATOM 148 N LYS A 12 -4.837 -1.486 -11.714 1.00 0.00 N ATOM 149 CA LYS A 12 -5.847 -1.322 -10.702 1.00 0.00 C ATOM 150 C LYS A 12 -5.216 -1.146 -9.324 1.00 0.00 C ATOM 151 O LYS A 12 -5.623 -1.752 -8.315 1.00 0.00 O ATOM 152 CB LYS A 12 -6.848 -2.441 -10.722 1.00 0.00 C ATOM 153 CG LYS A 12 -8.104 -2.053 -10.009 1.00 0.00 C ATOM 154 CD LYS A 12 -9.030 -3.188 -9.870 1.00 0.00 C ATOM 155 CE LYS A 12 -10.286 -2.754 -9.127 1.00 0.00 C ATOM 156 NZ LYS A 12 -9.966 -2.112 -7.820 1.00 0.00 N ATOM 0 H LYS A 12 -4.924 -0.796 -12.460 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.397 -0.409 -10.931 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.079 -2.708 -11.753 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.418 -3.326 -10.253 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.855 -1.664 -9.021 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.596 -1.247 -10.554 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.296 -3.573 -10.855 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.543 -4.001 -9.331 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.851 -2.056 -9.745 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.926 -3.620 -8.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.823 -2.078 -7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.232 -2.665 -7.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.619 -1.145 -7.984 1.00 0.00 H new ATOM 170 N GLN A 13 -4.230 -0.329 -9.299 1.00 0.00 N ATOM 171 CA GLN A 13 -3.532 0.013 -8.092 1.00 0.00 C ATOM 172 C GLN A 13 -3.255 1.480 -8.099 1.00 0.00 C ATOM 173 O GLN A 13 -3.071 2.076 -9.160 1.00 0.00 O ATOM 174 CB GLN A 13 -2.198 -0.725 -7.961 1.00 0.00 C ATOM 175 CG GLN A 13 -2.289 -2.235 -7.924 1.00 0.00 C ATOM 176 CD GLN A 13 -0.961 -2.891 -7.611 1.00 0.00 C ATOM 177 OE1 GLN A 13 0.124 -2.255 -7.966 1.00 0.00 O flip ATOM 178 NE2 GLN A 13 -0.915 -3.974 -7.036 1.00 0.00 N flip ATOM 0 H GLN A 13 -3.868 0.138 -10.131 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.163 -0.277 -7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.560 -0.437 -8.797 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.703 -0.386 -7.051 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.023 -2.533 -7.175 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.651 -2.597 -8.886 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.779 -4.448 -6.771 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.013 -4.401 -6.823 1.00 0.00 H new ATOM 234 N GLU A 17 -1.810 5.025 -1.527 1.00 0.00 N ATOM 235 CA GLU A 17 -2.415 6.255 -1.397 1.00 0.00 C ATOM 236 C GLU A 17 -1.760 7.016 -0.298 1.00 0.00 C ATOM 237 O GLU A 17 -1.293 6.467 0.699 1.00 0.00 O ATOM 238 CB GLU A 17 -3.922 6.144 -1.198 1.00 0.00 C ATOM 239 CG GLU A 17 -4.357 5.340 0.008 1.00 0.00 C ATOM 240 CD GLU A 17 -5.849 5.324 0.144 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.515 4.547 -0.560 1.00 0.00 O ATOM 242 OE2 GLU A 17 -6.393 6.084 0.961 1.00 0.00 O ATOM 0 HA GLU A 17 -2.283 6.803 -2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.336 7.149 -1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.358 5.694 -2.090 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.987 4.319 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.912 5.763 0.909 1.00 0.00 H new ATOM 249 N ALA A 18 -1.669 8.234 -0.578 1.00 0.00 N ATOM 250 CA ALA A 18 -1.075 9.292 0.226 1.00 0.00 C ATOM 251 C ALA A 18 0.453 9.259 0.231 1.00 0.00 C ATOM 252 O ALA A 18 1.081 10.076 0.885 1.00 0.00 O ATOM 253 CB ALA A 18 -1.641 9.348 1.638 1.00 0.00 C ATOM 0 H ALA A 18 -2.034 8.595 -1.459 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.362 10.220 -0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.161 10.156 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.715 9.528 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.453 8.401 2.143 1.00 0.00 H new ATOM 259 N VAL A 19 1.054 8.377 -0.548 1.00 0.00 N ATOM 260 CA VAL A 19 2.475 8.468 -0.747 1.00 0.00 C ATOM 261 C VAL A 19 2.704 9.050 -2.133 1.00 0.00 C ATOM 262 O VAL A 19 3.628 9.811 -2.358 1.00 0.00 O ATOM 263 CB VAL A 19 3.228 7.117 -0.572 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.915 6.134 -1.674 1.00 0.00 C ATOM 265 CG2 VAL A 19 4.715 7.355 -0.477 1.00 0.00 C ATOM 0 H VAL A 19 0.589 7.612 -1.038 1.00 0.00 H new ATOM 0 HA VAL A 19 2.890 9.112 0.028 1.00 0.00 H new ATOM 0 HB VAL A 19 2.877 6.670 0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.466 5.209 -1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.846 5.923 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.207 6.559 -2.634 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.229 6.402 -0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.064 7.842 -1.388 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.927 7.994 0.380 1.00 0.00 H new ATOM 275 N ARG A 20 1.769 8.737 -3.027 1.00 0.00 N ATOM 276 CA ARG A 20 1.758 9.211 -4.403 1.00 0.00 C ATOM 277 C ARG A 20 1.802 10.731 -4.498 1.00 0.00 C ATOM 278 O ARG A 20 2.406 11.270 -5.387 1.00 0.00 O ATOM 279 CB ARG A 20 0.514 8.673 -5.121 1.00 0.00 C ATOM 280 CG ARG A 20 0.602 7.238 -5.607 1.00 0.00 C ATOM 281 CD ARG A 20 1.733 7.042 -6.608 1.00 0.00 C ATOM 282 NE ARG A 20 1.604 7.928 -7.772 1.00 0.00 N ATOM 283 CZ ARG A 20 2.541 8.097 -8.707 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.541 7.227 -8.810 1.00 0.00 N ATOM 285 NH2 ARG A 20 2.408 9.057 -9.615 1.00 0.00 N ATOM 0 H ARG A 20 0.979 8.131 -2.806 1.00 0.00 H new ATOM 0 HA ARG A 20 2.660 8.837 -4.886 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.337 8.756 -4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.306 9.315 -5.977 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.753 6.575 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.344 6.953 -6.068 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.688 7.228 -6.116 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.744 6.005 -6.943 1.00 0.00 H new ATOM 0 HE ARG A 20 0.735 8.452 -7.873 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.592 6.431 -8.175 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.257 7.356 -9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.589 9.665 -9.598 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.124 9.186 -10.330 1.00 0.00 H new ATOM 299 N CYS A 21 1.167 11.404 -3.567 1.00 0.00 N ATOM 300 CA CYS A 21 1.130 12.848 -3.585 1.00 0.00 C ATOM 301 C CYS A 21 2.062 13.435 -2.525 1.00 0.00 C ATOM 302 O CYS A 21 2.213 14.632 -2.421 1.00 0.00 O ATOM 303 CB CYS A 21 -0.301 13.374 -3.448 1.00 0.00 C ATOM 304 SG CYS A 21 -0.476 15.179 -3.667 1.00 0.00 S ATOM 0 H CYS A 21 0.669 10.975 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 21 1.496 13.180 -4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.930 12.870 -4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.680 13.103 -2.463 1.00 0.00 H new ATOM 309 N PHE A 22 2.686 12.566 -1.748 1.00 0.00 N ATOM 310 CA PHE A 22 3.532 12.972 -0.621 1.00 0.00 C ATOM 311 C PHE A 22 4.643 13.913 -1.095 1.00 0.00 C ATOM 312 O PHE A 22 4.754 15.054 -0.637 1.00 0.00 O ATOM 313 CB PHE A 22 4.133 11.721 0.021 1.00 0.00 C ATOM 314 CG PHE A 22 4.824 11.931 1.325 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.127 12.386 1.381 1.00 0.00 C ATOM 316 CD2 PHE A 22 4.162 11.661 2.498 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.758 12.571 2.585 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.779 11.836 3.710 1.00 0.00 C ATOM 319 CZ PHE A 22 6.081 12.294 3.760 1.00 0.00 C ATOM 0 H PHE A 22 2.625 11.556 -1.875 1.00 0.00 H new ATOM 0 HA PHE A 22 2.929 13.507 0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.336 10.991 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.844 11.282 -0.679 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.656 12.599 0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.142 11.306 2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.776 12.930 2.616 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.248 11.616 4.624 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.569 12.436 4.713 1.00 0.00 H new ATOM 329 N ILE A 23 5.423 13.448 -2.054 1.00 0.00 N ATOM 330 CA ILE A 23 6.512 14.240 -2.580 1.00 0.00 C ATOM 331 C ILE A 23 5.946 15.376 -3.437 1.00 0.00 C ATOM 332 O ILE A 23 6.513 16.446 -3.508 1.00 0.00 O ATOM 333 CB ILE A 23 7.511 13.367 -3.403 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.038 12.189 -2.553 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.682 14.202 -3.917 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.821 12.602 -1.316 1.00 0.00 C ATOM 0 H ILE A 23 5.320 12.528 -2.482 1.00 0.00 H new ATOM 0 HA ILE A 23 7.070 14.662 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 23 6.969 12.969 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.193 11.574 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.675 11.563 -3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.360 13.566 -4.486 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.307 14.999 -4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.216 14.638 -3.073 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.152 11.712 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.689 13.190 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.184 13.201 -0.665 1.00 0.00 H new ATOM 348 N GLU A 24 4.777 15.145 -4.008 1.00 0.00 N ATOM 349 CA GLU A 24 4.103 16.134 -4.855 1.00 0.00 C ATOM 350 C GLU A 24 3.717 17.339 -4.028 1.00 0.00 C ATOM 351 O GLU A 24 3.839 18.471 -4.466 1.00 0.00 O ATOM 352 CB GLU A 24 2.846 15.534 -5.457 1.00 0.00 C ATOM 353 CG GLU A 24 3.077 14.238 -6.162 1.00 0.00 C ATOM 354 CD GLU A 24 3.941 14.394 -7.371 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.178 14.432 -7.240 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.392 14.503 -8.483 1.00 0.00 O ATOM 0 H GLU A 24 4.263 14.271 -3.903 1.00 0.00 H new ATOM 0 HA GLU A 24 4.785 16.432 -5.651 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.112 15.381 -4.666 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.414 16.247 -6.159 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.542 13.531 -5.475 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.118 13.812 -6.456 1.00 0.00 H new ATOM 363 N CYS A 25 3.260 17.073 -2.833 1.00 0.00 N ATOM 364 CA CYS A 25 2.870 18.104 -1.880 1.00 0.00 C ATOM 365 C CYS A 25 4.106 18.838 -1.379 1.00 0.00 C ATOM 366 O CYS A 25 4.090 20.062 -1.199 1.00 0.00 O ATOM 367 CB CYS A 25 2.100 17.482 -0.716 1.00 0.00 C ATOM 368 SG CYS A 25 1.424 18.683 0.490 1.00 0.00 S ATOM 0 H CYS A 25 3.143 16.123 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 25 2.217 18.822 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.277 16.891 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.760 16.793 -0.189 1.00 0.00 H new ATOM 373 N LEU A 26 5.185 18.082 -1.184 1.00 0.00 N ATOM 374 CA LEU A 26 6.482 18.633 -0.797 1.00 0.00 C ATOM 375 C LEU A 26 6.975 19.591 -1.899 1.00 0.00 C ATOM 376 O LEU A 26 7.579 20.631 -1.628 1.00 0.00 O ATOM 377 CB LEU A 26 7.479 17.477 -0.597 1.00 0.00 C ATOM 378 CG LEU A 26 8.907 17.837 -0.177 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.926 18.492 1.196 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.787 16.596 -0.192 1.00 0.00 C ATOM 0 H LEU A 26 5.184 17.068 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 26 6.394 19.189 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.067 16.804 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.535 16.916 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 26 9.303 18.556 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.953 18.737 1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.330 19.404 1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.509 17.805 1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.800 16.865 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.386 15.857 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.806 16.176 -1.198 1.00 0.00 H new ATOM 392 N LYS A 27 6.681 19.227 -3.129 1.00 0.00 N ATOM 393 CA LYS A 27 7.015 20.024 -4.301 1.00 0.00 C ATOM 394 C LYS A 27 6.084 21.238 -4.401 1.00 0.00 C ATOM 395 O LYS A 27 6.538 22.389 -4.441 1.00 0.00 O ATOM 396 CB LYS A 27 6.912 19.148 -5.563 1.00 0.00 C ATOM 397 CG LYS A 27 8.028 18.107 -5.689 1.00 0.00 C ATOM 398 CD LYS A 27 7.613 16.891 -6.529 1.00 0.00 C ATOM 399 CE LYS A 27 7.120 17.250 -7.915 1.00 0.00 C ATOM 400 NZ LYS A 27 6.728 16.041 -8.678 1.00 0.00 N ATOM 0 H LYS A 27 6.196 18.357 -3.351 1.00 0.00 H new ATOM 0 HA LYS A 27 8.037 20.391 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.950 18.636 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.928 19.792 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.904 18.573 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.321 17.773 -4.694 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.463 16.215 -6.619 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.828 16.348 -6.003 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.268 17.925 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.902 17.785 -8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.363 16.322 -9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.557 15.425 -8.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.989 15.527 -8.158 1.00 0.00 H new ATOM 414 N GLY A 28 4.801 20.979 -4.415 1.00 0.00 N ATOM 415 CA GLY A 28 3.815 22.019 -4.492 1.00 0.00 C ATOM 416 C GLY A 28 2.853 21.775 -5.599 1.00 0.00 C ATOM 417 O GLY A 28 3.133 22.114 -6.758 1.00 0.00 O ATOM 0 H GLY A 28 4.413 20.037 -4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.276 22.082 -3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.308 22.979 -4.642 1.00 0.00 H new ATOM 421 N ILE A 29 1.740 21.183 -5.268 1.00 0.00 N ATOM 422 CA ILE A 29 0.706 20.920 -6.172 1.00 0.00 C ATOM 423 C ILE A 29 -0.569 21.212 -5.441 1.00 0.00 C ATOM 424 O ILE A 29 -0.760 20.795 -4.285 1.00 0.00 O ATOM 425 CB ILE A 29 0.716 19.450 -6.808 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.531 18.300 -5.791 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.958 19.201 -7.648 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.906 18.002 -5.414 1.00 0.00 C ATOM 0 H ILE A 29 1.541 20.866 -4.319 1.00 0.00 H new ATOM 0 HA ILE A 29 0.831 21.556 -7.048 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.166 19.437 -7.449 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.977 17.395 -6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.085 18.544 -4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.923 18.192 -8.060 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.997 19.924 -8.463 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.846 19.308 -7.025 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.931 17.181 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.356 18.888 -4.967 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.466 17.722 -6.306 1.00 0.00 H new ATOM 440 N GLY A 30 -1.326 22.029 -6.013 1.00 0.00 N ATOM 441 CA GLY A 30 -2.634 22.341 -5.482 1.00 0.00 C ATOM 442 C GLY A 30 -3.663 21.255 -5.790 1.00 0.00 C ATOM 443 O GLY A 30 -4.333 21.315 -6.817 1.00 0.00 O ATOM 0 H GLY A 30 -1.088 22.524 -6.872 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.562 22.474 -4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.975 23.289 -5.898 1.00 0.00 H new ATOM 447 N HIS A 31 -3.752 20.275 -4.874 1.00 0.00 N ATOM 448 CA HIS A 31 -4.708 19.144 -4.879 1.00 0.00 C ATOM 449 C HIS A 31 -4.906 18.509 -6.267 1.00 0.00 C ATOM 450 O HIS A 31 -5.789 18.900 -7.019 1.00 0.00 O ATOM 451 CB HIS A 31 -6.060 19.552 -4.245 1.00 0.00 C ATOM 452 CG HIS A 31 -7.044 18.420 -4.094 1.00 0.00 C ATOM 453 ND1 HIS A 31 -8.089 18.181 -4.963 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.121 17.454 -3.147 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.751 17.106 -4.536 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.204 16.624 -3.430 1.00 0.00 N ATOM 0 H HIS A 31 -3.129 20.245 -4.067 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.258 18.367 -4.261 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.871 19.986 -3.263 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.513 20.332 -4.856 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.451 17.345 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.617 16.685 -5.026 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.512 15.812 -2.895 1.00 0.00 H new ATOM 464 N LYS A 32 -4.078 17.545 -6.603 1.00 0.00 N ATOM 465 CA LYS A 32 -4.164 16.900 -7.917 1.00 0.00 C ATOM 466 C LYS A 32 -4.273 15.389 -7.795 1.00 0.00 C ATOM 467 O LYS A 32 -4.065 14.653 -8.765 1.00 0.00 O ATOM 468 CB LYS A 32 -2.957 17.290 -8.784 1.00 0.00 C ATOM 469 CG LYS A 32 -2.890 18.773 -9.131 1.00 0.00 C ATOM 470 CD LYS A 32 -4.125 19.223 -9.917 1.00 0.00 C ATOM 471 CE LYS A 32 -4.094 20.711 -10.239 1.00 0.00 C ATOM 472 NZ LYS A 32 -2.976 21.070 -11.127 1.00 0.00 N ATOM 0 H LYS A 32 -3.340 17.185 -5.998 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.074 17.254 -8.402 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.043 17.009 -8.262 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.986 16.713 -9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.807 19.358 -8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.993 18.970 -9.718 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.190 18.654 -10.844 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.022 18.997 -9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.035 20.998 -10.709 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.015 21.279 -9.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.074 22.061 -11.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.077 20.949 -10.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.986 20.453 -11.964 1.00 0.00 H new ATOM 486 N TYR A 33 -4.605 14.929 -6.606 1.00 0.00 N ATOM 487 CA TYR A 33 -4.748 13.507 -6.320 1.00 0.00 C ATOM 488 C TYR A 33 -5.854 13.358 -5.279 1.00 0.00 C ATOM 489 O TYR A 33 -5.901 14.146 -4.334 1.00 0.00 O ATOM 490 CB TYR A 33 -3.432 12.903 -5.762 1.00 0.00 C ATOM 491 CG TYR A 33 -2.211 12.981 -6.676 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.474 14.156 -6.796 1.00 0.00 C ATOM 493 CD2 TYR A 33 -1.798 11.884 -7.410 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.382 14.240 -7.618 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.695 11.953 -8.236 1.00 0.00 C ATOM 496 CZ TYR A 33 0.012 13.140 -8.340 1.00 0.00 C ATOM 497 OH TYR A 33 1.101 13.226 -9.185 1.00 0.00 O ATOM 0 H TYR A 33 -4.785 15.531 -5.803 1.00 0.00 H new ATOM 0 HA TYR A 33 -4.989 12.975 -7.240 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.192 13.410 -4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.612 11.856 -5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.771 15.024 -6.226 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.348 10.958 -7.335 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.167 15.167 -7.698 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.384 11.085 -8.799 1.00 0.00 H new ATOM 0 HH TYR A 33 1.797 13.776 -8.767 1.00 0.00 H new ATOM 507 N PRO A 34 -6.727 12.345 -5.419 1.00 0.00 N ATOM 508 CA PRO A 34 -7.906 12.139 -4.533 1.00 0.00 C ATOM 509 C PRO A 34 -7.536 11.991 -3.048 1.00 0.00 C ATOM 510 O PRO A 34 -8.160 12.572 -2.170 1.00 0.00 O ATOM 511 CB PRO A 34 -8.518 10.822 -5.059 1.00 0.00 C ATOM 512 CG PRO A 34 -7.451 10.187 -5.885 1.00 0.00 C ATOM 513 CD PRO A 34 -6.650 11.310 -6.462 1.00 0.00 C ATOM 0 HA PRO A 34 -8.579 12.996 -4.565 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.816 10.172 -4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.411 11.014 -5.653 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.825 9.534 -5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.883 9.571 -6.674 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.620 11.011 -6.658 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.067 11.658 -7.407 1.00 0.00 H new ATOM 521 N PHE A 35 -6.497 11.250 -2.804 1.00 0.00 N ATOM 522 CA PHE A 35 -6.011 10.936 -1.463 1.00 0.00 C ATOM 523 C PHE A 35 -4.983 11.944 -0.981 1.00 0.00 C ATOM 524 O PHE A 35 -4.308 11.737 0.033 1.00 0.00 O ATOM 525 CB PHE A 35 -5.398 9.540 -1.495 1.00 0.00 C ATOM 526 CG PHE A 35 -4.582 9.301 -2.739 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.342 9.889 -2.913 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.086 8.507 -3.747 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.629 9.687 -4.067 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.380 8.298 -4.898 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.149 8.889 -5.067 1.00 0.00 C ATOM 0 H PHE A 35 -5.937 10.827 -3.544 1.00 0.00 H new ATOM 0 HA PHE A 35 -6.848 10.977 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.766 9.403 -0.617 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.192 8.796 -1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.932 10.513 -2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.054 8.043 -3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.662 10.151 -4.194 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.788 7.669 -5.675 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.592 8.729 -5.978 1.00 0.00 H new ATOM 541 N CYS A 36 -4.851 13.014 -1.695 1.00 0.00 N ATOM 542 CA CYS A 36 -3.863 13.984 -1.363 1.00 0.00 C ATOM 543 C CYS A 36 -4.448 15.072 -0.509 1.00 0.00 C ATOM 544 O CYS A 36 -5.042 16.036 -1.002 1.00 0.00 O ATOM 545 CB CYS A 36 -3.200 14.539 -2.609 1.00 0.00 C ATOM 546 SG CYS A 36 -1.867 15.721 -2.309 1.00 0.00 S ATOM 0 H CYS A 36 -5.417 13.238 -2.514 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.086 13.492 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.803 13.707 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.961 15.022 -3.222 1.00 0.00 H new ATOM 551 N HIS A 37 -4.291 14.899 0.774 1.00 0.00 N ATOM 552 CA HIS A 37 -4.758 15.841 1.774 1.00 0.00 C ATOM 553 C HIS A 37 -3.751 16.982 1.942 1.00 0.00 C ATOM 554 O HIS A 37 -3.337 17.324 3.053 1.00 0.00 O ATOM 555 CB HIS A 37 -5.054 15.109 3.125 1.00 0.00 C ATOM 556 CG HIS A 37 -3.953 14.196 3.648 1.00 0.00 C ATOM 557 ND1 HIS A 37 -3.549 12.969 3.210 1.00 0.00 N flip ATOM 558 CD2 HIS A 37 -3.178 14.468 4.757 1.00 0.00 C flip ATOM 559 CE1 HIS A 37 -2.538 12.493 4.044 1.00 0.00 C flip ATOM 560 NE2 HIS A 37 -2.355 13.440 4.962 1.00 0.00 N flip ATOM 0 H HIS A 37 -3.825 14.083 1.171 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.696 16.282 1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.265 15.862 3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.961 14.517 3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.230 15.364 5.358 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.013 11.553 3.962 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.676 13.386 5.721 1.00 0.00 H new ATOM 568 N CYS A 38 -3.372 17.559 0.837 1.00 0.00 N ATOM 569 CA CYS A 38 -2.414 18.631 0.807 1.00 0.00 C ATOM 570 C CYS A 38 -3.179 19.953 0.729 1.00 0.00 C ATOM 571 O CYS A 38 -4.396 19.956 0.465 1.00 0.00 O ATOM 572 CB CYS A 38 -1.473 18.442 -0.399 1.00 0.00 C ATOM 573 SG CYS A 38 -0.072 19.617 -0.515 1.00 0.00 S ATOM 0 H CYS A 38 -3.724 17.295 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.799 18.635 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.071 17.430 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.064 18.520 -1.312 1.00 0.00 H new