USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 0 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 1 TYR N :NH3+ 145:sc= 0.00987 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= -0.421 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 53:sc= 0.158 USER MOD Single : A 7 THR OG1 : rot -65:sc= 1.27 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 4 N TYR A 1 -9.542 -1.789 1.215 1.00 0.00 N ATOM 5 CA TYR A 1 -8.456 -0.843 1.642 1.00 0.00 C ATOM 6 C TYR A 1 -8.977 0.619 1.605 1.00 0.00 C ATOM 7 O TYR A 1 -9.748 0.982 0.709 1.00 0.00 O ATOM 8 CB TYR A 1 -7.132 -0.944 0.773 1.00 0.00 C ATOM 9 CG TYR A 1 -5.821 -1.261 1.525 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.265 -0.360 2.432 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.165 -2.461 1.286 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.209 -0.752 3.232 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.103 -2.845 2.080 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.658 -2.010 3.083 1.00 0.00 C ATOM 15 OH TYR A 1 -2.668 -2.437 3.926 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.124 -2.581 0.686 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.034 -2.155 2.055 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.221 -1.287 0.608 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.190 -1.138 2.657 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.282 -1.713 0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.000 0.001 0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.659 0.643 2.509 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.487 -3.097 0.475 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.814 -0.074 3.974 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.622 -3.798 1.916 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.397 -3.346 3.679 1.00 0.00 H new ATOM 16 N THR A 2 -8.474 1.473 2.529 1.00 0.00 N ATOM 17 CA THR A 2 -8.600 2.934 2.458 1.00 0.00 C ATOM 18 C THR A 2 -7.346 3.482 3.191 1.00 0.00 C ATOM 19 O THR A 2 -7.122 3.190 4.374 1.00 0.00 O ATOM 20 CB THR A 2 -9.880 3.494 3.159 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.341 2.651 4.212 1.00 0.00 O ATOM 22 CG2 THR A 2 -11.038 3.760 2.204 1.00 0.00 C ATOM 0 H THR A 2 -7.964 1.154 3.353 1.00 0.00 H new ATOM 0 HA THR A 2 -8.680 3.240 1.415 1.00 0.00 H new ATOM 0 HB THR A 2 -9.555 4.448 3.573 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.141 3.044 4.620 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.890 4.147 2.764 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.732 4.492 1.457 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.321 2.832 1.708 1.00 0.00 H new ATOM 23 N VAL A 3 -6.600 4.332 2.469 1.00 0.00 N ATOM 24 CA VAL A 3 -5.510 5.179 3.053 1.00 0.00 C ATOM 25 C VAL A 3 -5.568 6.461 2.108 1.00 0.00 C ATOM 26 O VAL A 3 -5.137 6.275 0.962 1.00 0.00 O ATOM 27 CB VAL A 3 -4.063 4.566 3.217 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.027 5.494 3.925 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.979 3.166 3.895 1.00 0.00 C ATOM 0 H VAL A 3 -6.723 4.463 1.465 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.693 5.358 4.112 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.798 4.454 2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.066 4.984 3.989 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.912 6.414 3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.379 5.733 4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.937 2.851 3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.396 3.223 4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.546 2.443 3.308 1.00 0.00 H new ATOM 30 N PRO A 4 -6.069 7.715 2.446 1.00 0.00 N ATOM 31 CA PRO A 4 -6.131 8.877 1.503 1.00 0.00 C ATOM 32 C PRO A 4 -7.051 8.599 0.281 1.00 0.00 C ATOM 33 O PRO A 4 -8.164 8.097 0.476 1.00 0.00 O ATOM 34 CB PRO A 4 -6.614 10.047 2.380 1.00 0.00 C ATOM 35 CG PRO A 4 -7.279 9.405 3.596 1.00 0.00 C ATOM 36 CD PRO A 4 -6.461 8.140 3.805 1.00 0.00 C ATOM 0 HA PRO A 4 -5.167 9.094 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.780 10.682 2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.317 10.679 1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.242 10.058 4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.329 9.180 3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.587 8.333 4.427 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.046 7.369 4.307 1.00 0.00 H new ATOM 37 N SER A 5 -6.554 8.907 -0.933 1.00 0.00 N ATOM 38 CA SER A 5 -7.186 8.433 -2.199 1.00 0.00 C ATOM 39 C SER A 5 -6.448 7.154 -2.721 1.00 0.00 C ATOM 40 O SER A 5 -5.842 7.142 -3.802 1.00 0.00 O ATOM 41 CB SER A 5 -7.243 9.622 -3.177 1.00 0.00 C ATOM 42 OG SER A 5 -5.930 10.035 -3.531 1.00 0.00 O ATOM 0 H SER A 5 -5.721 9.479 -1.073 1.00 0.00 H new ATOM 0 HA SER A 5 -8.216 8.106 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.796 9.338 -4.073 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.781 10.452 -2.720 1.00 0.00 H new ATOM 0 HG SER A 5 -5.423 9.265 -3.862 1.00 0.00 H new ATOM 62 N THR A 7 -7.397 3.038 -2.171 1.00 0.00 N ATOM 63 CA THR A 7 -8.044 1.761 -1.861 1.00 0.00 C ATOM 64 C THR A 7 -7.194 0.802 -2.791 1.00 0.00 C ATOM 65 O THR A 7 -7.471 0.747 -3.995 1.00 0.00 O ATOM 66 CB THR A 7 -9.553 1.975 -2.203 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.120 2.819 -1.210 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.418 0.722 -2.296 1.00 0.00 C ATOM 0 HA THR A 7 -8.056 1.360 -0.848 1.00 0.00 H new ATOM 0 HB THR A 7 -9.553 2.402 -3.206 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.109 2.359 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.443 1.004 -2.538 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.028 0.068 -3.075 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.403 0.198 -1.341 1.00 0.00 H new ATOM 69 N PHE A 8 -6.148 0.128 -2.251 1.00 0.00 N ATOM 70 CA PHE A 8 -5.111 -0.596 -3.049 1.00 0.00 C ATOM 71 C PHE A 8 -5.648 -2.029 -3.438 1.00 0.00 C ATOM 72 O PHE A 8 -6.433 -2.093 -4.390 1.00 0.00 O ATOM 73 CB PHE A 8 -3.684 -0.519 -2.392 1.00 0.00 C ATOM 74 CG PHE A 8 -3.109 0.728 -1.680 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.596 1.080 -0.427 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.973 1.368 -2.163 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.945 2.030 0.331 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.336 2.332 -1.406 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.814 2.654 -0.154 1.00 0.00 C ATOM 0 H PHE A 8 -5.994 0.068 -1.244 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.941 -0.091 -4.000 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.645 -1.327 -1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.975 -0.768 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.489 0.607 -0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.586 1.109 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.322 2.287 1.310 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.463 2.834 -1.796 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.304 3.393 0.446 1.00 0.00 H new ATOM 80 N SER A 9 -5.266 -3.125 -2.730 1.00 0.00 N ATOM 81 CA SER A 9 -5.788 -4.499 -2.901 1.00 0.00 C ATOM 82 C SER A 9 -6.116 -4.931 -1.468 1.00 0.00 C ATOM 83 O SER A 9 -7.121 -4.401 -0.974 1.00 0.00 O ATOM 84 CB SER A 9 -4.849 -5.346 -3.801 1.00 0.00 C ATOM 85 OG SER A 9 -4.765 -4.774 -5.099 1.00 0.00 O ATOM 0 H SER A 9 -4.559 -3.069 -1.997 1.00 0.00 H new ATOM 0 HA SER A 9 -6.703 -4.623 -3.480 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.856 -5.399 -3.354 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.223 -6.368 -3.869 1.00 0.00 H new ATOM 0 HG SER A 9 -4.169 -5.316 -5.657 1.00 0.00 H new ATOM 86 N ARG A 10 -5.406 -5.877 -0.776 1.00 0.00 N ATOM 87 CA ARG A 10 -5.850 -6.416 0.536 1.00 0.00 C ATOM 88 C ARG A 10 -4.684 -7.146 1.265 1.00 0.00 C ATOM 89 O ARG A 10 -4.319 -8.260 0.878 1.00 0.00 O ATOM 90 CB ARG A 10 -7.213 -7.192 0.475 1.00 0.00 C ATOM 91 CG ARG A 10 -7.232 -8.566 -0.214 1.00 0.00 C ATOM 92 CD ARG A 10 -8.602 -9.254 -0.250 1.00 0.00 C ATOM 93 NE ARG A 10 -8.492 -10.562 -0.952 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.466 -11.795 -0.379 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.530 -12.056 0.934 1.00 0.00 N ATOM 96 NH2 ARG A 10 -8.366 -12.831 -1.191 1.00 0.00 N ATOM 0 H ARG A 10 -4.529 -6.275 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.103 -5.570 1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.567 -7.326 1.497 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.938 -6.555 -0.032 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.875 -8.448 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.526 -9.221 0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.970 -9.406 0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.325 -8.617 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.430 -10.530 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.606 -11.290 1.603 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.503 -13.021 1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.312 -12.685 -2.199 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.342 -13.777 -0.810 1.00 0.00 H new ATOM 97 N SER A 11 -4.157 -6.510 2.334 1.00 0.00 N ATOM 98 CA SER A 11 -3.069 -7.032 3.241 1.00 0.00 C ATOM 99 C SER A 11 -1.902 -7.909 2.643 1.00 0.00 C ATOM 100 O SER A 11 -1.485 -8.952 3.167 1.00 0.00 O ATOM 101 CB SER A 11 -3.740 -7.652 4.486 1.00 0.00 C ATOM 102 OG SER A 11 -4.473 -8.810 4.112 1.00 0.00 O ATOM 0 H SER A 11 -4.478 -5.583 2.614 1.00 0.00 H new ATOM 0 HA SER A 11 -2.473 -6.154 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.983 -7.913 5.226 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.405 -6.925 4.952 1.00 0.00 H new ATOM 0 HG SER A 11 -4.895 -9.200 4.906 1.00 0.00 H new ATOM 103 N ASP A 12 -1.381 -7.391 1.516 1.00 0.00 N ATOM 104 CA ASP A 12 -0.206 -7.903 0.743 1.00 0.00 C ATOM 105 C ASP A 12 0.447 -6.701 -0.035 1.00 0.00 C ATOM 106 O ASP A 12 1.670 -6.561 -0.019 1.00 0.00 O ATOM 107 CB ASP A 12 -0.594 -9.082 -0.209 1.00 0.00 C ATOM 108 CG ASP A 12 0.588 -9.924 -0.687 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.174 -10.660 0.135 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.931 -9.852 -1.888 1.00 0.00 O ATOM 0 H ASP A 12 -1.782 -6.557 1.086 1.00 0.00 H new ATOM 0 HA ASP A 12 0.525 -8.319 1.436 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.302 -9.731 0.307 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.110 -8.675 -1.079 1.00 0.00 H new ATOM 111 N GLU A 13 -0.400 -5.876 -0.689 1.00 0.00 N ATOM 112 CA GLU A 13 -0.061 -4.729 -1.561 1.00 0.00 C ATOM 113 C GLU A 13 0.592 -3.500 -0.847 1.00 0.00 C ATOM 114 O GLU A 13 1.614 -3.040 -1.368 1.00 0.00 O ATOM 115 CB GLU A 13 -1.406 -4.522 -2.331 1.00 0.00 C ATOM 116 CG GLU A 13 -1.673 -3.334 -3.255 1.00 0.00 C ATOM 117 CD GLU A 13 -0.841 -3.274 -4.535 1.00 0.00 C ATOM 118 OE1 GLU A 13 0.407 -3.250 -4.449 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.435 -3.250 -5.634 1.00 0.00 O ATOM 0 H GLU A 13 -1.410 -6.003 -0.617 1.00 0.00 H new ATOM 0 HA GLU A 13 0.769 -4.906 -2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.557 -5.419 -2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.193 -4.507 -1.577 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.727 -3.346 -3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.502 -2.417 -2.692 1.00 0.00 H new ATOM 120 N LEU A 14 0.060 -2.992 0.298 1.00 0.00 N ATOM 121 CA LEU A 14 0.732 -1.946 1.145 1.00 0.00 C ATOM 122 C LEU A 14 2.184 -2.330 1.621 1.00 0.00 C ATOM 123 O LEU A 14 3.091 -1.522 1.402 1.00 0.00 O ATOM 124 CB LEU A 14 -0.245 -1.520 2.299 1.00 0.00 C ATOM 125 CG LEU A 14 0.089 -0.259 3.187 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.228 1.102 2.509 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.572 -0.314 4.584 1.00 0.00 C ATOM 0 H LEU A 14 -0.844 -3.290 0.666 1.00 0.00 H new ATOM 0 HA LEU A 14 0.925 -1.071 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.224 -1.351 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.346 -2.373 2.971 1.00 0.00 H new ATOM 0 HG LEU A 14 1.171 -0.312 3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.031 1.915 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.353 1.195 1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.291 1.152 2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.306 0.580 5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.655 -0.363 4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.222 -1.197 5.118 1.00 0.00 H new ATOM 128 N ALA A 15 2.377 -3.537 2.201 1.00 0.00 N ATOM 129 CA ALA A 15 3.719 -4.116 2.483 1.00 0.00 C ATOM 130 C ALA A 15 4.620 -4.502 1.273 1.00 0.00 C ATOM 131 O ALA A 15 5.842 -4.433 1.428 1.00 0.00 O ATOM 132 CB ALA A 15 3.472 -5.343 3.374 1.00 0.00 C ATOM 0 H ALA A 15 1.607 -4.141 2.489 1.00 0.00 H new ATOM 0 HA ALA A 15 4.303 -3.322 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.425 -5.814 3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.977 -5.031 4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.839 -6.056 2.845 1.00 0.00 H new ATOM 133 N LYS A 16 4.038 -4.856 0.101 1.00 0.00 N ATOM 134 CA LYS A 16 4.757 -5.013 -1.199 1.00 0.00 C ATOM 135 C LYS A 16 5.306 -3.633 -1.738 1.00 0.00 C ATOM 136 O LYS A 16 6.516 -3.555 -1.970 1.00 0.00 O ATOM 137 CB LYS A 16 3.805 -5.839 -2.119 1.00 0.00 C ATOM 138 CG LYS A 16 4.344 -6.280 -3.497 1.00 0.00 C ATOM 139 CD LYS A 16 3.370 -7.152 -4.323 1.00 0.00 C ATOM 140 CE LYS A 16 3.878 -7.599 -5.710 1.00 0.00 C ATOM 141 NZ LYS A 16 4.810 -8.745 -5.668 1.00 0.00 N ATOM 0 H LYS A 16 3.039 -5.045 0.025 1.00 0.00 H new ATOM 0 HA LYS A 16 5.688 -5.575 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.505 -6.734 -1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.903 -5.249 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.594 -5.391 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.270 -6.835 -3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.127 -8.042 -3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.442 -6.597 -4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.022 -7.862 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.375 -6.757 -6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.107 -8.987 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.645 -8.493 -5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.335 -9.564 -5.237 1.00 0.00 H new ATOM 142 N LEU A 17 4.456 -2.579 -1.850 1.00 0.00 N ATOM 143 CA LEU A 17 4.842 -1.205 -2.259 1.00 0.00 C ATOM 144 C LEU A 17 5.784 -0.441 -1.276 1.00 0.00 C ATOM 145 O LEU A 17 6.780 0.086 -1.780 1.00 0.00 O ATOM 146 CB LEU A 17 3.615 -0.348 -2.700 1.00 0.00 C ATOM 147 CG LEU A 17 2.834 -0.742 -4.018 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.335 -0.360 -3.964 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.472 -0.212 -5.329 1.00 0.00 C ATOM 0 H LEU A 17 3.459 -2.665 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 17 5.467 -1.365 -3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.898 -0.354 -1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.957 0.680 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 17 2.916 -1.828 -4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.851 -0.654 -4.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.859 -0.874 -3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.239 0.717 -3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.871 -0.530 -6.181 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.513 0.877 -5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.482 -0.610 -5.429 1.00 0.00 H new ATOM 150 N LEU A 18 5.508 -0.377 0.058 1.00 0.00 N ATOM 151 CA LEU A 18 6.404 0.289 1.057 1.00 0.00 C ATOM 152 C LEU A 18 7.759 -0.440 1.332 1.00 0.00 C ATOM 153 O LEU A 18 8.728 0.270 1.620 1.00 0.00 O ATOM 154 CB LEU A 18 5.579 0.635 2.348 1.00 0.00 C ATOM 155 CG LEU A 18 4.556 1.842 2.296 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.202 1.540 1.600 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.285 2.472 3.687 1.00 0.00 C ATOM 0 H LEU A 18 4.667 -0.781 0.471 1.00 0.00 H new ATOM 0 HA LEU A 18 6.750 1.221 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.023 -0.258 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.289 0.838 3.150 1.00 0.00 H new ATOM 0 HG LEU A 18 5.080 2.562 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.576 2.432 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.382 1.245 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.695 0.730 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.576 3.293 3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.869 1.717 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.219 2.850 4.104 1.00 0.00 H new ATOM 158 N ARG A 19 7.840 -1.791 1.211 1.00 0.00 N ATOM 159 CA ARG A 19 9.135 -2.550 1.179 1.00 0.00 C ATOM 160 C ARG A 19 9.977 -2.302 -0.126 1.00 0.00 C ATOM 161 O ARG A 19 11.202 -2.219 0.014 1.00 0.00 O ATOM 162 CB ARG A 19 8.934 -4.079 1.416 1.00 0.00 C ATOM 163 CG ARG A 19 8.569 -4.518 2.858 1.00 0.00 C ATOM 164 CD ARG A 19 8.365 -6.029 3.022 1.00 0.00 C ATOM 165 NE ARG A 19 8.005 -6.353 4.429 1.00 0.00 N ATOM 166 CZ ARG A 19 8.826 -6.872 5.381 1.00 0.00 C ATOM 167 NH1 ARG A 19 10.118 -7.190 5.221 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.302 -7.081 6.575 1.00 0.00 N ATOM 0 H ARG A 19 7.018 -2.390 1.133 1.00 0.00 H new ATOM 0 HA ARG A 19 9.713 -2.148 2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.148 -4.427 0.745 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.851 -4.592 1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.359 -4.194 3.536 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.657 -4.004 3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.578 -6.371 2.350 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.276 -6.558 2.742 1.00 0.00 H new ATOM 0 HE ARG A 19 7.042 -6.166 4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.570 -7.047 4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.649 -7.575 6.002 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.323 -6.855 6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.877 -7.469 7.323 1.00 0.00 H new ATOM 169 N LEU A 20 9.359 -2.163 -1.335 1.00 0.00 N ATOM 170 CA LEU A 20 10.055 -1.706 -2.579 1.00 0.00 C ATOM 171 C LEU A 20 10.499 -0.204 -2.583 1.00 0.00 C ATOM 172 O LEU A 20 11.673 0.053 -2.868 1.00 0.00 O ATOM 173 CB LEU A 20 9.206 -2.077 -3.858 1.00 0.00 C ATOM 174 CG LEU A 20 9.330 -3.531 -4.437 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.056 -3.939 -5.215 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.583 -3.734 -5.336 1.00 0.00 C ATOM 0 H LEU A 20 8.369 -2.363 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 20 10.997 -2.254 -2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.156 -1.901 -3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.476 -1.379 -4.651 1.00 0.00 H new ATOM 0 HG LEU A 20 9.448 -4.180 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.175 -4.951 -5.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.195 -3.905 -4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.899 -3.249 -6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.606 -4.760 -5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.539 -3.048 -6.182 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.484 -3.536 -4.755 1.00 0.00 H new ATOM 177 N HIS A 21 9.565 0.743 -2.316 1.00 0.00 N ATOM 178 CA HIS A 21 9.751 2.202 -2.523 1.00 0.00 C ATOM 179 C HIS A 21 9.016 2.906 -1.353 1.00 0.00 C ATOM 180 O HIS A 21 7.805 2.717 -1.178 1.00 0.00 O ATOM 181 CB HIS A 21 9.150 2.623 -3.900 1.00 0.00 C ATOM 182 CG HIS A 21 10.028 2.302 -5.104 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.112 3.065 -5.509 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.834 1.225 -5.985 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.490 2.363 -6.623 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.787 1.245 -6.987 1.00 0.00 N ATOM 0 H HIS A 21 8.644 0.510 -1.944 1.00 0.00 H new ATOM 0 HA HIS A 21 10.805 2.479 -2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.187 2.128 -4.027 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.957 3.696 -3.884 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.052 0.486 -5.893 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.336 2.689 -7.210 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.927 0.609 -7.772 1.00 0.00 H new ATOM 187 N ALA A 22 9.773 3.703 -0.565 1.00 0.00 N ATOM 188 CA ALA A 22 9.243 4.515 0.559 1.00 0.00 C ATOM 189 C ALA A 22 9.870 5.931 0.430 1.00 0.00 C ATOM 190 O ALA A 22 10.995 6.183 0.886 1.00 0.00 O ATOM 191 CB ALA A 22 9.564 3.821 1.896 1.00 0.00 C ATOM 0 H ALA A 22 10.780 3.803 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 22 8.158 4.612 0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.174 4.419 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.102 2.834 1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.644 3.718 2.002 1.00 0.00 H new