USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 142:sc= 0.0485 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 86:sc= 0.163 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.022 -7.295 13.153 1.00 0.00 N ATOM 2 CA MET A 1 -8.215 -7.851 13.869 1.00 0.00 C ATOM 3 C MET A 1 -9.395 -6.870 13.781 1.00 0.00 C ATOM 4 O MET A 1 -9.234 -5.741 13.355 1.00 0.00 O ATOM 5 CB MET A 1 -7.779 -8.038 15.328 1.00 0.00 C ATOM 6 CG MET A 1 -7.317 -9.481 15.553 1.00 0.00 C ATOM 7 SD MET A 1 -7.209 -9.809 17.329 1.00 0.00 S ATOM 8 CE MET A 1 -5.479 -9.324 17.554 1.00 0.00 C ATOM 0 H1 MET A 1 -6.158 -7.533 13.681 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.968 -7.705 12.199 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.111 -6.261 13.081 1.00 0.00 H new ATOM 0 HA MET A 1 -8.546 -8.791 13.428 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.971 -7.347 15.567 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.607 -7.803 15.997 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.016 -10.175 15.086 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.347 -9.641 15.083 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.199 -9.451 18.600 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.842 -9.950 16.929 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.354 -8.279 17.269 1.00 0.00 H new ATOM 20 N ASP A 2 -10.572 -7.309 14.186 1.00 0.00 N ATOM 21 CA ASP A 2 -11.803 -6.448 14.153 1.00 0.00 C ATOM 22 C ASP A 2 -12.121 -5.967 12.724 1.00 0.00 C ATOM 23 O ASP A 2 -11.606 -6.498 11.754 1.00 0.00 O ATOM 24 CB ASP A 2 -11.516 -5.267 15.094 1.00 0.00 C ATOM 25 CG ASP A 2 -12.731 -5.022 15.993 1.00 0.00 C ATOM 26 OD1 ASP A 2 -13.709 -4.481 15.500 1.00 0.00 O ATOM 27 OD2 ASP A 2 -12.662 -5.383 17.156 1.00 0.00 O ATOM 0 H ASP A 2 -10.731 -8.250 14.546 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.682 -7.006 14.475 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.637 -5.479 15.703 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.294 -4.372 14.513 1.00 0.00 H new ATOM 32 N ARG A 3 -12.969 -4.970 12.587 1.00 0.00 N ATOM 33 CA ARG A 3 -13.331 -4.449 11.232 1.00 0.00 C ATOM 34 C ARG A 3 -13.053 -2.939 11.146 1.00 0.00 C ATOM 35 O ARG A 3 -12.098 -2.531 10.512 1.00 0.00 O ATOM 36 CB ARG A 3 -14.828 -4.750 11.068 1.00 0.00 C ATOM 37 CG ARG A 3 -15.028 -6.205 10.631 1.00 0.00 C ATOM 38 CD ARG A 3 -15.805 -6.245 9.310 1.00 0.00 C ATOM 39 NE ARG A 3 -15.432 -7.535 8.654 1.00 0.00 N ATOM 40 CZ ARG A 3 -14.230 -7.703 8.158 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.846 -6.991 7.128 1.00 0.00 N ATOM 42 NH2 ARG A 3 -13.421 -8.576 8.700 1.00 0.00 N ATOM 0 H ARG A 3 -13.427 -4.494 13.364 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.743 -4.915 10.441 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.348 -4.570 12.009 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -15.263 -4.077 10.329 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.062 -6.695 10.511 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.571 -6.755 11.400 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.879 -6.193 9.487 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -15.545 -5.396 8.678 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.116 -8.289 8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.481 -6.309 6.714 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.912 -7.119 6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.726 -9.123 9.505 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.485 -8.710 8.317 1.00 0.00 H new ATOM 56 N GLU A 4 -13.881 -2.120 11.772 1.00 0.00 N ATOM 57 CA GLU A 4 -13.705 -0.625 11.748 1.00 0.00 C ATOM 58 C GLU A 4 -13.568 -0.076 10.312 1.00 0.00 C ATOM 59 O GLU A 4 -12.938 0.946 10.104 1.00 0.00 O ATOM 60 CB GLU A 4 -12.442 -0.340 12.572 1.00 0.00 C ATOM 61 CG GLU A 4 -12.774 -0.358 14.070 1.00 0.00 C ATOM 62 CD GLU A 4 -11.976 0.733 14.792 1.00 0.00 C ATOM 63 OE1 GLU A 4 -10.821 0.490 15.103 1.00 0.00 O ATOM 64 OE2 GLU A 4 -12.533 1.794 15.022 1.00 0.00 O ATOM 0 H GLU A 4 -14.688 -2.436 12.310 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.581 -0.127 12.164 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.679 -1.086 12.352 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.029 0.630 12.295 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.842 -0.198 14.217 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.537 -1.334 14.493 1.00 0.00 H new ATOM 71 N MET A 5 -14.156 -0.740 9.330 1.00 0.00 N ATOM 72 CA MET A 5 -14.085 -0.285 7.898 1.00 0.00 C ATOM 73 C MET A 5 -12.634 0.018 7.477 1.00 0.00 C ATOM 74 O MET A 5 -12.282 1.148 7.184 1.00 0.00 O ATOM 75 CB MET A 5 -14.958 0.972 7.818 1.00 0.00 C ATOM 76 CG MET A 5 -16.441 0.587 7.807 1.00 0.00 C ATOM 77 SD MET A 5 -16.897 -0.025 6.165 1.00 0.00 S ATOM 78 CE MET A 5 -18.663 0.364 6.255 1.00 0.00 C ATOM 0 H MET A 5 -14.693 -1.596 9.469 1.00 0.00 H new ATOM 0 HA MET A 5 -14.438 -1.060 7.218 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.750 1.623 8.667 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.715 1.536 6.918 1.00 0.00 H new ATOM 0 HG2 MET A 5 -16.634 -0.179 8.558 1.00 0.00 H new ATOM 0 HG3 MET A 5 -17.053 1.450 8.067 1.00 0.00 H new ATOM 0 HE1 MET A 5 -19.150 0.064 5.327 1.00 0.00 H new ATOM 0 HE2 MET A 5 -19.112 -0.173 7.090 1.00 0.00 H new ATOM 0 HE3 MET A 5 -18.792 1.436 6.402 1.00 0.00 H new ATOM 88 N ALA A 6 -11.798 -0.989 7.447 1.00 0.00 N ATOM 89 CA ALA A 6 -10.362 -0.795 7.050 1.00 0.00 C ATOM 90 C ALA A 6 -10.073 -1.307 5.620 1.00 0.00 C ATOM 91 O ALA A 6 -8.923 -1.437 5.237 1.00 0.00 O ATOM 92 CB ALA A 6 -9.563 -1.597 8.083 1.00 0.00 C ATOM 0 H ALA A 6 -12.048 -1.949 7.683 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.096 0.262 7.036 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.498 -1.510 7.867 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.764 -1.207 9.081 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.858 -2.645 8.037 1.00 0.00 H new ATOM 98 N ALA A 7 -11.090 -1.591 4.830 1.00 0.00 N ATOM 99 CA ALA A 7 -10.860 -2.087 3.430 1.00 0.00 C ATOM 100 C ALA A 7 -10.298 -0.962 2.550 1.00 0.00 C ATOM 101 O ALA A 7 -9.402 -1.185 1.756 1.00 0.00 O ATOM 102 CB ALA A 7 -12.230 -2.534 2.914 1.00 0.00 C ATOM 0 H ALA A 7 -12.070 -1.500 5.097 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.138 -2.903 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.131 -2.907 1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.619 -3.326 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.917 -1.688 2.925 1.00 0.00 H new ATOM 108 N SER A 8 -10.816 0.237 2.692 1.00 0.00 N ATOM 109 CA SER A 8 -10.318 1.386 1.877 1.00 0.00 C ATOM 110 C SER A 8 -9.318 2.190 2.713 1.00 0.00 C ATOM 111 O SER A 8 -9.591 2.520 3.854 1.00 0.00 O ATOM 112 CB SER A 8 -11.556 2.224 1.547 1.00 0.00 C ATOM 113 OG SER A 8 -12.432 1.462 0.723 1.00 0.00 O ATOM 0 H SER A 8 -11.567 0.467 3.343 1.00 0.00 H new ATOM 0 HA SER A 8 -9.809 1.070 0.966 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.065 2.519 2.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.263 3.141 1.036 1.00 0.00 H new ATOM 0 HG SER A 8 -13.227 1.994 0.511 1.00 0.00 H new ATOM 119 N ALA A 9 -8.168 2.498 2.149 1.00 0.00 N ATOM 120 CA ALA A 9 -7.110 3.280 2.877 1.00 0.00 C ATOM 121 C ALA A 9 -6.717 2.587 4.197 1.00 0.00 C ATOM 122 O ALA A 9 -6.488 3.239 5.201 1.00 0.00 O ATOM 123 CB ALA A 9 -7.709 4.670 3.129 1.00 0.00 C ATOM 0 H ALA A 9 -7.914 2.235 1.197 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.193 3.350 2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.984 5.288 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.958 5.137 2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.612 4.573 3.732 1.00 0.00 H new ATOM 129 N GLY A 10 -6.639 1.275 4.196 1.00 0.00 N ATOM 130 CA GLY A 10 -6.262 0.527 5.434 1.00 0.00 C ATOM 131 C GLY A 10 -5.375 -0.665 5.060 1.00 0.00 C ATOM 132 O GLY A 10 -4.161 -0.566 5.082 1.00 0.00 O ATOM 0 H GLY A 10 -6.823 0.689 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.733 1.186 6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.158 0.180 5.949 1.00 0.00 H new ATOM 136 N GLY A 11 -5.980 -1.782 4.717 1.00 0.00 N ATOM 137 CA GLY A 11 -5.201 -3.005 4.331 1.00 0.00 C ATOM 138 C GLY A 11 -4.309 -2.707 3.119 1.00 0.00 C ATOM 139 O GLY A 11 -3.147 -3.068 3.103 1.00 0.00 O ATOM 0 H GLY A 11 -6.993 -1.898 4.688 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.588 -3.334 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.885 -3.821 4.096 1.00 0.00 H new ATOM 143 N ALA A 12 -4.851 -2.048 2.116 1.00 0.00 N ATOM 144 CA ALA A 12 -4.049 -1.706 0.893 1.00 0.00 C ATOM 145 C ALA A 12 -2.855 -0.818 1.277 1.00 0.00 C ATOM 146 O ALA A 12 -1.750 -1.029 0.808 1.00 0.00 O ATOM 147 CB ALA A 12 -5.007 -0.954 -0.036 1.00 0.00 C ATOM 0 H ALA A 12 -5.820 -1.731 2.093 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.645 -2.595 0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.483 -0.675 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.852 -1.596 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.368 -0.055 0.464 1.00 0.00 H new ATOM 153 N VAL A 13 -3.072 0.161 2.132 1.00 0.00 N ATOM 154 CA VAL A 13 -1.955 1.065 2.566 1.00 0.00 C ATOM 155 C VAL A 13 -0.903 0.238 3.321 1.00 0.00 C ATOM 156 O VAL A 13 0.284 0.429 3.137 1.00 0.00 O ATOM 157 CB VAL A 13 -2.591 2.123 3.486 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.504 3.024 4.087 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.561 2.996 2.682 1.00 0.00 C ATOM 0 H VAL A 13 -3.979 0.372 2.548 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.457 1.543 1.723 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.126 1.609 4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.966 3.768 4.736 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.809 2.418 4.668 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.964 3.527 3.285 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.008 3.743 3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.020 3.496 1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.346 2.371 2.256 1.00 0.00 H new ATOM 169 N PHE A 14 -1.339 -0.680 4.157 1.00 0.00 N ATOM 170 CA PHE A 14 -0.385 -1.540 4.929 1.00 0.00 C ATOM 171 C PHE A 14 0.469 -2.384 3.967 1.00 0.00 C ATOM 172 O PHE A 14 1.652 -2.558 4.190 1.00 0.00 O ATOM 173 CB PHE A 14 -1.260 -2.439 5.812 1.00 0.00 C ATOM 174 CG PHE A 14 -0.446 -2.957 6.974 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.373 -2.221 8.163 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.237 -4.175 6.863 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.381 -2.702 9.240 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.991 -4.656 7.940 1.00 0.00 C ATOM 179 CZ PHE A 14 1.064 -3.920 9.128 1.00 0.00 C ATOM 0 H PHE A 14 -2.325 -0.870 4.337 1.00 0.00 H new ATOM 0 HA PHE A 14 0.306 -0.946 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.120 -1.879 6.179 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.648 -3.273 5.227 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.899 -1.282 8.249 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.182 -4.743 5.946 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.436 -2.134 10.157 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.517 -5.596 7.854 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.647 -4.291 9.958 1.00 0.00 H new ATOM 189 N VAL A 15 -0.119 -2.899 2.905 1.00 0.00 N ATOM 190 CA VAL A 15 0.661 -3.726 1.922 1.00 0.00 C ATOM 191 C VAL A 15 1.774 -2.864 1.302 1.00 0.00 C ATOM 192 O VAL A 15 2.913 -3.285 1.217 1.00 0.00 O ATOM 193 CB VAL A 15 -0.350 -4.190 0.859 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.369 -4.962 -0.252 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.397 -5.109 1.503 1.00 0.00 C ATOM 0 H VAL A 15 -1.106 -2.781 2.678 1.00 0.00 H new ATOM 0 HA VAL A 15 1.142 -4.585 2.389 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.837 -3.311 0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.356 -5.285 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.111 -4.316 -0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.865 -5.834 0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.110 -5.435 0.746 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.902 -5.980 1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.924 -4.566 2.288 1.00 0.00 H new ATOM 205 N GLY A 16 1.446 -1.659 0.886 1.00 0.00 N ATOM 206 CA GLY A 16 2.473 -0.752 0.284 1.00 0.00 C ATOM 207 C GLY A 16 3.476 -0.333 1.369 1.00 0.00 C ATOM 208 O GLY A 16 4.659 -0.220 1.108 1.00 0.00 O ATOM 0 H GLY A 16 0.506 -1.267 0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.991 -1.259 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.992 0.128 -0.143 1.00 0.00 H new ATOM 212 N LEU A 17 2.998 -0.109 2.580 1.00 0.00 N ATOM 213 CA LEU A 17 3.892 0.298 3.716 1.00 0.00 C ATOM 214 C LEU A 17 4.911 -0.815 4.014 1.00 0.00 C ATOM 215 O LEU A 17 6.086 -0.542 4.189 1.00 0.00 O ATOM 216 CB LEU A 17 2.953 0.516 4.914 1.00 0.00 C ATOM 217 CG LEU A 17 3.746 0.997 6.138 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.143 2.300 6.668 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.687 -0.070 7.236 1.00 0.00 C ATOM 0 H LEU A 17 2.012 -0.193 2.828 1.00 0.00 H new ATOM 0 HA LEU A 17 4.465 1.197 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.190 1.250 4.656 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.435 -0.413 5.151 1.00 0.00 H new ATOM 0 HG LEU A 17 4.782 1.170 5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.710 2.636 7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.184 3.063 5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.105 2.130 6.955 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.250 0.271 8.105 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.649 -0.242 7.521 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.120 -0.999 6.865 1.00 0.00 H new ATOM 231 N VAL A 18 4.472 -2.056 4.067 1.00 0.00 N ATOM 232 CA VAL A 18 5.415 -3.195 4.345 1.00 0.00 C ATOM 233 C VAL A 18 6.480 -3.262 3.234 1.00 0.00 C ATOM 234 O VAL A 18 7.648 -3.479 3.505 1.00 0.00 O ATOM 235 CB VAL A 18 4.546 -4.468 4.364 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.432 -5.720 4.388 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.656 -4.471 5.613 1.00 0.00 C ATOM 0 H VAL A 18 3.499 -2.329 3.929 1.00 0.00 H new ATOM 0 HA VAL A 18 5.943 -3.076 5.291 1.00 0.00 H new ATOM 0 HB VAL A 18 3.929 -4.476 3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.803 -6.610 4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.064 -5.735 3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.059 -5.705 5.280 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.044 -5.373 5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.281 -4.449 6.505 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.009 -3.594 5.601 1.00 0.00 H new ATOM 247 N LEU A 19 6.072 -3.068 1.998 1.00 0.00 N ATOM 248 CA LEU A 19 7.028 -3.103 0.840 1.00 0.00 C ATOM 249 C LEU A 19 8.052 -1.959 0.957 1.00 0.00 C ATOM 250 O LEU A 19 9.211 -2.124 0.617 1.00 0.00 O ATOM 251 CB LEU A 19 6.146 -2.923 -0.403 1.00 0.00 C ATOM 252 CG LEU A 19 6.969 -3.141 -1.678 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.310 -4.224 -2.536 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.033 -1.834 -2.476 1.00 0.00 C ATOM 0 H LEU A 19 5.103 -2.884 1.740 1.00 0.00 H new ATOM 0 HA LEU A 19 7.601 -4.030 0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.316 -3.629 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.714 -1.922 -0.408 1.00 0.00 H new ATOM 0 HG LEU A 19 7.977 -3.454 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.896 -4.377 -3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.262 -5.156 -1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.301 -3.911 -2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.618 -1.989 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.024 -1.522 -2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.503 -1.060 -1.869 1.00 0.00 H new ATOM 266 N LEU A 20 7.627 -0.809 1.435 1.00 0.00 N ATOM 267 CA LEU A 20 8.558 0.353 1.584 1.00 0.00 C ATOM 268 C LEU A 20 9.601 0.059 2.673 1.00 0.00 C ATOM 269 O LEU A 20 10.781 0.288 2.477 1.00 0.00 O ATOM 270 CB LEU A 20 7.672 1.542 1.978 1.00 0.00 C ATOM 271 CG LEU A 20 8.384 2.854 1.634 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.253 3.136 0.135 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.744 4.000 2.422 1.00 0.00 C ATOM 0 H LEU A 20 6.667 -0.628 1.729 1.00 0.00 H new ATOM 0 HA LEU A 20 9.110 0.557 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.718 1.486 1.453 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.452 1.506 3.045 1.00 0.00 H new ATOM 0 HG LEU A 20 9.439 2.771 1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.761 4.070 -0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.706 2.321 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.199 3.218 -0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.249 4.935 2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.689 4.078 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.838 3.804 3.490 1.00 0.00 H new ATOM 285 N THR A 21 9.174 -0.451 3.809 1.00 0.00 N ATOM 286 CA THR A 21 10.135 -0.772 4.917 1.00 0.00 C ATOM 287 C THR A 21 11.104 -1.873 4.457 1.00 0.00 C ATOM 288 O THR A 21 12.292 -1.798 4.712 1.00 0.00 O ATOM 289 CB THR A 21 9.275 -1.245 6.102 1.00 0.00 C ATOM 290 OG1 THR A 21 8.288 -0.261 6.397 1.00 0.00 O ATOM 291 CG2 THR A 21 10.150 -1.456 7.341 1.00 0.00 C ATOM 0 H THR A 21 8.197 -0.659 4.016 1.00 0.00 H new ATOM 0 HA THR A 21 10.740 0.089 5.201 1.00 0.00 H new ATOM 0 HB THR A 21 8.796 -2.187 5.833 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.501 -0.408 5.832 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.529 -1.791 8.172 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.907 -2.210 7.127 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.637 -0.518 7.607 1.00 0.00 H new ATOM 299 N LEU A 22 10.605 -2.886 3.777 1.00 0.00 N ATOM 300 CA LEU A 22 11.493 -3.992 3.287 1.00 0.00 C ATOM 301 C LEU A 22 12.508 -3.447 2.266 1.00 0.00 C ATOM 302 O LEU A 22 13.644 -3.881 2.232 1.00 0.00 O ATOM 303 CB LEU A 22 10.564 -5.026 2.637 1.00 0.00 C ATOM 304 CG LEU A 22 11.146 -6.432 2.818 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.708 -7.003 4.171 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.640 -7.343 1.697 1.00 0.00 C ATOM 0 H LEU A 22 9.618 -2.992 3.541 1.00 0.00 H new ATOM 0 HA LEU A 22 12.067 -4.438 4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.573 -4.972 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.445 -4.805 1.576 1.00 0.00 H new ATOM 0 HG LEU A 22 12.234 -6.377 2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.124 -8.003 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.068 -6.358 4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.620 -7.055 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.054 -8.343 1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.552 -7.394 1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.953 -6.942 0.733 1.00 0.00 H new ATOM 318 N SER A 23 12.108 -2.500 1.444 1.00 0.00 N ATOM 319 CA SER A 23 13.037 -1.912 0.429 1.00 0.00 C ATOM 320 C SER A 23 13.147 -0.390 0.652 1.00 0.00 C ATOM 321 O SER A 23 12.495 0.382 -0.031 1.00 0.00 O ATOM 322 CB SER A 23 12.399 -2.244 -0.927 1.00 0.00 C ATOM 323 OG SER A 23 13.406 -2.685 -1.830 1.00 0.00 O ATOM 0 H SER A 23 11.166 -2.108 1.436 1.00 0.00 H new ATOM 0 HA SER A 23 14.050 -2.309 0.493 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.641 -3.018 -0.805 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.895 -1.365 -1.329 1.00 0.00 H new ATOM 0 HG SER A 23 12.999 -2.899 -2.695 1.00 0.00 H new ATOM 329 N PRO A 24 13.968 0.000 1.608 1.00 0.00 N ATOM 330 CA PRO A 24 14.154 1.446 1.919 1.00 0.00 C ATOM 331 C PRO A 24 15.075 2.095 0.872 1.00 0.00 C ATOM 332 O PRO A 24 16.247 2.326 1.115 1.00 0.00 O ATOM 333 CB PRO A 24 14.782 1.435 3.312 1.00 0.00 C ATOM 334 CG PRO A 24 15.462 0.111 3.436 1.00 0.00 C ATOM 335 CD PRO A 24 14.794 -0.848 2.483 1.00 0.00 C ATOM 0 HA PRO A 24 13.231 2.025 1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.493 2.253 3.428 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.024 1.560 4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.522 0.204 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.393 -0.258 4.459 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.530 -1.410 1.908 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.184 -1.576 3.018 1.00 0.00 H new ATOM 343 N HIS A 25 14.533 2.373 -0.297 1.00 0.00 N ATOM 344 CA HIS A 25 15.318 2.998 -1.417 1.00 0.00 C ATOM 345 C HIS A 25 16.551 2.147 -1.789 1.00 0.00 C ATOM 346 O HIS A 25 17.490 2.645 -2.381 1.00 0.00 O ATOM 347 CB HIS A 25 15.731 4.395 -0.922 1.00 0.00 C ATOM 348 CG HIS A 25 14.621 5.378 -1.184 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.563 5.551 -0.306 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.392 6.248 -2.222 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.753 6.492 -0.826 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.213 6.950 -1.993 1.00 0.00 N ATOM 0 H HIS A 25 13.556 2.188 -0.525 1.00 0.00 H new ATOM 0 HA HIS A 25 14.718 3.063 -2.325 1.00 0.00 H new ATOM 0 HB2 HIS A 25 15.955 4.361 0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.641 4.716 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.030 6.369 -3.085 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.843 6.835 -0.357 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.790 7.662 -2.589 1.00 0.00 H new ATOM 360 N TYR A 26 16.552 0.869 -1.454 1.00 0.00 N ATOM 361 CA TYR A 26 17.708 -0.027 -1.781 1.00 0.00 C ATOM 362 C TYR A 26 17.324 -1.494 -1.512 1.00 0.00 C ATOM 363 O TYR A 26 16.558 -1.784 -0.607 1.00 0.00 O ATOM 364 CB TYR A 26 18.882 0.463 -0.896 1.00 0.00 C ATOM 365 CG TYR A 26 19.139 -0.449 0.289 1.00 0.00 C ATOM 366 CD1 TYR A 26 18.430 -0.269 1.482 1.00 0.00 C ATOM 367 CD2 TYR A 26 20.089 -1.471 0.190 1.00 0.00 C ATOM 368 CE1 TYR A 26 18.672 -1.112 2.574 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.332 -2.313 1.280 1.00 0.00 C ATOM 370 CZ TYR A 26 19.623 -2.134 2.473 1.00 0.00 C ATOM 371 OH TYR A 26 19.862 -2.963 3.550 1.00 0.00 O ATOM 0 H TYR A 26 15.787 0.408 -0.961 1.00 0.00 H new ATOM 0 HA TYR A 26 17.995 0.015 -2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 26 19.786 0.529 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 26 18.665 1.469 -0.536 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.696 0.520 1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 26 20.636 -1.610 -0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.124 -0.973 3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 26 21.066 -3.101 1.201 1.00 0.00 H new ATOM 0 HH TYR A 26 20.550 -3.619 3.312 1.00 0.00 H new ATOM 381 N LYS A 27 17.854 -2.409 -2.290 1.00 0.00 N ATOM 382 CA LYS A 27 17.538 -3.864 -2.097 1.00 0.00 C ATOM 383 C LYS A 27 18.832 -4.689 -1.907 1.00 0.00 C ATOM 384 O LYS A 27 19.826 -4.115 -1.491 1.00 0.00 O ATOM 385 CB LYS A 27 16.755 -4.276 -3.359 1.00 0.00 C ATOM 386 CG LYS A 27 17.657 -4.265 -4.605 1.00 0.00 C ATOM 387 CD LYS A 27 17.625 -5.642 -5.277 1.00 0.00 C ATOM 388 CE LYS A 27 18.895 -5.850 -6.114 1.00 0.00 C ATOM 389 NZ LYS A 27 18.440 -5.938 -7.535 1.00 0.00 N ATOM 390 OXT LYS A 27 18.811 -5.883 -2.171 1.00 0.00 O ATOM 0 H LYS A 27 18.497 -2.210 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 27 16.950 -4.048 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.335 -5.272 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.917 -3.595 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.319 -3.500 -5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.679 -4.010 -4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.547 -6.423 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.743 -5.725 -5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.592 -5.023 -5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.416 -6.759 -5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.263 -6.080 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.785 -6.739 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.955 -5.057 -7.800 1.00 0.00 H new TER 404 LYS A 27