USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 GLY N :NH3+ -113:sc= 0.192 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.074 X(o=-0.074,f=-0.43) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.592 -16.002 3.438 1.00 0.00 N ATOM 2 CA GLY A 1 -1.594 -15.693 2.428 1.00 0.00 C ATOM 3 C GLY A 1 -1.049 -14.300 2.621 1.00 0.00 C ATOM 4 O GLY A 1 -1.555 -13.588 3.474 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.232 -16.751 4.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.794 -15.150 3.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.465 -16.327 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.781 -16.417 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.035 -15.781 1.435 1.00 0.00 H new ATOM 9 N LEU A 2 -0.024 -13.910 1.824 1.00 0.00 N ATOM 10 CA LEU A 2 0.565 -12.574 1.941 1.00 0.00 C ATOM 11 C LEU A 2 0.268 -11.777 0.690 1.00 0.00 C ATOM 12 O LEU A 2 1.137 -11.054 0.227 1.00 0.00 O ATOM 13 CB LEU A 2 2.091 -12.711 2.199 1.00 0.00 C ATOM 14 CG LEU A 2 2.444 -13.606 3.424 1.00 0.00 C ATOM 15 CD1 LEU A 2 3.988 -13.751 3.539 1.00 0.00 C ATOM 16 CD2 LEU A 2 1.870 -13.041 4.754 1.00 0.00 C ATOM 0 H LEU A 2 0.399 -14.499 1.107 1.00 0.00 H new ATOM 0 HA LEU A 2 0.129 -12.036 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.565 -13.126 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.515 -11.718 2.352 1.00 0.00 H new ATOM 0 HG LEU A 2 1.986 -14.581 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.232 -14.378 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.379 -14.211 2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.437 -12.766 3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.143 -13.701 5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.280 -12.047 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.784 -12.979 4.684 1.00 0.00 H new ATOM 28 N LYS A 3 -0.968 -11.901 0.150 1.00 0.00 N ATOM 29 CA LYS A 3 -1.395 -11.095 -0.994 1.00 0.00 C ATOM 30 C LYS A 3 -2.419 -10.127 -0.446 1.00 0.00 C ATOM 31 O LYS A 3 -2.104 -8.951 -0.372 1.00 0.00 O ATOM 32 CB LYS A 3 -1.953 -11.972 -2.157 1.00 0.00 C ATOM 33 CG LYS A 3 -0.980 -12.083 -3.366 1.00 0.00 C ATOM 34 CD LYS A 3 0.365 -12.776 -3.010 1.00 0.00 C ATOM 35 CE LYS A 3 1.309 -12.820 -4.243 1.00 0.00 C ATOM 36 NZ LYS A 3 2.610 -13.449 -3.917 1.00 0.00 N ATOM 0 H LYS A 3 -1.675 -12.551 0.494 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.557 -10.562 -1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.167 -12.972 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.899 -11.551 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.467 -12.640 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.775 -11.084 -3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.850 -12.240 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.174 -13.789 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.829 -13.375 -5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.476 -11.807 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.212 -13.460 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.080 -12.905 -3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.452 -14.424 -3.592 1.00 0.00 H new ATOM 50 N GLU A 4 -3.626 -10.594 -0.047 1.00 0.00 N ATOM 51 CA GLU A 4 -4.637 -9.684 0.497 1.00 0.00 C ATOM 52 C GLU A 4 -4.007 -8.655 1.406 1.00 0.00 C ATOM 53 O GLU A 4 -4.286 -7.477 1.250 1.00 0.00 O ATOM 54 CB GLU A 4 -5.718 -10.433 1.332 1.00 0.00 C ATOM 55 CG GLU A 4 -6.773 -11.156 0.449 1.00 0.00 C ATOM 56 CD GLU A 4 -7.635 -10.207 -0.348 1.00 0.00 C ATOM 57 OE1 GLU A 4 -7.744 -9.009 0.031 1.00 0.00 O ATOM 58 OE2 GLU A 4 -8.223 -10.659 -1.368 1.00 0.00 O ATOM 0 H GLU A 4 -3.910 -11.573 -0.093 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.103 -9.210 -0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.230 -11.164 1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.224 -9.721 1.984 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.262 -11.833 -0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.411 -11.768 1.086 1.00 0.00 H new ATOM 65 N ILE A 5 -3.155 -9.085 2.363 1.00 0.00 N ATOM 66 CA ILE A 5 -2.573 -8.126 3.298 1.00 0.00 C ATOM 67 C ILE A 5 -1.639 -7.211 2.542 1.00 0.00 C ATOM 68 O ILE A 5 -1.721 -6.006 2.729 1.00 0.00 O ATOM 69 CB ILE A 5 -1.828 -8.806 4.488 1.00 0.00 C ATOM 70 CG1 ILE A 5 -2.727 -9.810 5.280 1.00 0.00 C ATOM 71 CG2 ILE A 5 -1.208 -7.730 5.427 1.00 0.00 C ATOM 72 CD1 ILE A 5 -4.092 -9.239 5.751 1.00 0.00 C ATOM 0 H ILE A 5 -2.869 -10.055 2.498 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.390 -7.556 3.741 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.022 -9.403 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.912 -10.682 4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.175 -10.158 6.153 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.692 -8.221 6.252 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.499 -7.122 4.865 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.999 -7.092 5.822 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.642 -10.010 6.290 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.922 -8.387 6.409 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.671 -8.919 4.885 1.00 0.00 H new ATOM 84 N PHE A 6 -0.739 -7.750 1.691 1.00 0.00 N ATOM 85 CA PHE A 6 0.203 -6.874 0.999 1.00 0.00 C ATOM 86 C PHE A 6 -0.572 -5.954 0.078 1.00 0.00 C ATOM 87 O PHE A 6 -0.584 -4.758 0.318 1.00 0.00 O ATOM 88 CB PHE A 6 1.293 -7.659 0.213 1.00 0.00 C ATOM 89 CG PHE A 6 2.355 -8.373 1.071 1.00 0.00 C ATOM 90 CD1 PHE A 6 2.223 -8.588 2.450 1.00 0.00 C ATOM 91 CD2 PHE A 6 3.514 -8.828 0.429 1.00 0.00 C ATOM 92 CE1 PHE A 6 3.243 -9.211 3.173 1.00 0.00 C ATOM 93 CE2 PHE A 6 4.537 -9.452 1.148 1.00 0.00 C ATOM 94 CZ PHE A 6 4.405 -9.639 2.527 1.00 0.00 C ATOM 0 H PHE A 6 -0.652 -8.744 1.479 1.00 0.00 H new ATOM 0 HA PHE A 6 0.738 -6.291 1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.799 -8.402 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.801 -6.966 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.325 -8.269 2.958 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.618 -8.695 -0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.133 -9.362 4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.428 -9.789 0.639 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.197 -10.112 3.089 1.00 0.00 H new ATOM 104 N LYS A 7 -1.219 -6.489 -0.982 1.00 0.00 N ATOM 105 CA LYS A 7 -1.840 -5.627 -1.989 1.00 0.00 C ATOM 106 C LYS A 7 -2.813 -4.634 -1.393 1.00 0.00 C ATOM 107 O LYS A 7 -2.852 -3.514 -1.877 1.00 0.00 O ATOM 108 CB LYS A 7 -2.515 -6.462 -3.118 1.00 0.00 C ATOM 109 CG LYS A 7 -3.785 -7.231 -2.649 1.00 0.00 C ATOM 110 CD LYS A 7 -4.049 -8.524 -3.474 1.00 0.00 C ATOM 111 CE LYS A 7 -4.280 -8.293 -4.993 1.00 0.00 C ATOM 112 NZ LYS A 7 -5.504 -7.512 -5.282 1.00 0.00 N ATOM 0 H LYS A 7 -1.319 -7.490 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.031 -5.046 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.785 -5.797 -3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.792 -7.177 -3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.677 -7.493 -1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.651 -6.574 -2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.201 -9.198 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.922 -9.030 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.418 -7.773 -5.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.345 -9.258 -5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.604 -7.391 -6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.334 -8.017 -4.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.435 -6.579 -4.829 1.00 0.00 H new ATOM 126 N ALA A 8 -3.604 -4.998 -0.356 1.00 0.00 N ATOM 127 CA ALA A 8 -4.559 -4.039 0.198 1.00 0.00 C ATOM 128 C ALA A 8 -3.826 -3.066 1.090 1.00 0.00 C ATOM 129 O ALA A 8 -4.000 -1.867 0.931 1.00 0.00 O ATOM 130 CB ALA A 8 -5.685 -4.730 1.012 1.00 0.00 C ATOM 0 H ALA A 8 -3.595 -5.914 0.092 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.028 -3.520 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.368 -3.975 1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.233 -5.416 0.366 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.246 -5.285 1.841 1.00 0.00 H new ATOM 136 N GLY A 9 -3.007 -3.571 2.040 1.00 0.00 N ATOM 137 CA GLY A 9 -2.334 -2.678 2.975 1.00 0.00 C ATOM 138 C GLY A 9 -1.501 -1.670 2.227 1.00 0.00 C ATOM 139 O GLY A 9 -1.771 -0.484 2.330 1.00 0.00 O ATOM 0 H GLY A 9 -2.808 -4.563 2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.071 -2.164 3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.701 -3.256 3.648 1.00 0.00 H new ATOM 143 N LEU A 10 -0.478 -2.123 1.466 1.00 0.00 N ATOM 144 CA LEU A 10 0.372 -1.163 0.766 1.00 0.00 C ATOM 145 C LEU A 10 -0.447 -0.399 -0.246 1.00 0.00 C ATOM 146 O LEU A 10 -0.157 0.768 -0.439 1.00 0.00 O ATOM 147 CB LEU A 10 1.655 -1.801 0.154 1.00 0.00 C ATOM 148 CG LEU A 10 1.434 -2.612 -1.162 1.00 0.00 C ATOM 149 CD1 LEU A 10 1.561 -1.721 -2.432 1.00 0.00 C ATOM 150 CD2 LEU A 10 2.455 -3.781 -1.256 1.00 0.00 C ATOM 0 H LEU A 10 -0.236 -3.105 1.331 1.00 0.00 H new ATOM 0 HA LEU A 10 0.752 -0.456 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.376 -1.008 -0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.103 -2.461 0.897 1.00 0.00 H new ATOM 0 HG LEU A 10 0.418 -3.005 -1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.399 -2.330 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.815 -0.927 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.558 -1.281 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.288 -4.337 -2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.469 -3.380 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.325 -4.447 -0.403 1.00 0.00 H new ATOM 162 N GLY A 11 -1.463 -1.006 -0.903 1.00 0.00 N ATOM 163 CA GLY A 11 -2.227 -0.259 -1.902 1.00 0.00 C ATOM 164 C GLY A 11 -2.855 0.975 -1.300 1.00 0.00 C ATOM 165 O GLY A 11 -2.831 2.024 -1.925 1.00 0.00 O ATOM 0 H GLY A 11 -1.757 -1.972 -0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.572 0.028 -2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.004 -0.898 -2.321 1.00 0.00 H new ATOM 169 N SER A 12 -3.441 0.861 -0.088 1.00 0.00 N ATOM 170 CA SER A 12 -4.061 2.028 0.539 1.00 0.00 C ATOM 171 C SER A 12 -3.001 2.928 1.132 1.00 0.00 C ATOM 172 O SER A 12 -3.044 4.128 0.910 1.00 0.00 O ATOM 173 CB SER A 12 -5.048 1.590 1.656 1.00 0.00 C ATOM 174 OG SER A 12 -5.763 2.713 2.200 1.00 0.00 O ATOM 0 H SER A 12 -3.493 -0.002 0.454 1.00 0.00 H new ATOM 0 HA SER A 12 -4.612 2.572 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.757 0.867 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.498 1.088 2.452 1.00 0.00 H new ATOM 0 HG SER A 12 -6.376 2.403 2.899 1.00 0.00 H new ATOM 180 N LEU A 13 -2.050 2.365 1.910 1.00 0.00 N ATOM 181 CA LEU A 13 -1.096 3.207 2.629 1.00 0.00 C ATOM 182 C LEU A 13 -0.204 3.946 1.659 1.00 0.00 C ATOM 183 O LEU A 13 0.011 5.129 1.867 1.00 0.00 O ATOM 184 CB LEU A 13 -0.199 2.393 3.604 1.00 0.00 C ATOM 185 CG LEU A 13 -0.966 1.724 4.788 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.019 0.735 5.525 1.00 0.00 C ATOM 187 CD2 LEU A 13 -1.522 2.767 5.801 1.00 0.00 C ATOM 0 H LEU A 13 -1.931 1.361 2.048 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.689 3.911 3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.318 1.617 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.566 3.054 4.011 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.820 1.193 4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.553 0.267 6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.317 -0.034 4.829 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.844 1.277 5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.046 2.250 6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.697 3.344 6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.212 3.438 5.290 1.00 0.00 H new ATOM 199 N VAL A 14 0.332 3.287 0.606 1.00 0.00 N ATOM 200 CA VAL A 14 1.237 3.990 -0.305 1.00 0.00 C ATOM 201 C VAL A 14 0.594 5.269 -0.781 1.00 0.00 C ATOM 202 O VAL A 14 1.293 6.260 -0.913 1.00 0.00 O ATOM 203 CB VAL A 14 1.709 3.136 -1.524 1.00 0.00 C ATOM 204 CG1 VAL A 14 0.588 2.933 -2.582 1.00 0.00 C ATOM 205 CG2 VAL A 14 2.948 3.779 -2.210 1.00 0.00 C ATOM 0 H VAL A 14 0.158 2.308 0.379 1.00 0.00 H new ATOM 0 HA VAL A 14 2.137 4.208 0.270 1.00 0.00 H new ATOM 0 HB VAL A 14 1.976 2.158 -1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.971 2.333 -3.407 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.258 2.421 -2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.264 3.903 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.256 3.164 -3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.691 4.778 -2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.767 3.846 -1.493 1.00 0.00 H new ATOM 215 N LYS A 15 -0.734 5.287 -1.036 1.00 0.00 N ATOM 216 CA LYS A 15 -1.357 6.529 -1.484 1.00 0.00 C ATOM 217 C LYS A 15 -1.280 7.519 -0.346 1.00 0.00 C ATOM 218 O LYS A 15 -0.744 8.598 -0.539 1.00 0.00 O ATOM 219 CB LYS A 15 -2.830 6.335 -1.943 1.00 0.00 C ATOM 220 CG LYS A 15 -2.917 5.461 -3.225 1.00 0.00 C ATOM 221 CD LYS A 15 -4.393 5.211 -3.636 1.00 0.00 C ATOM 222 CE LYS A 15 -4.485 4.362 -4.933 1.00 0.00 C ATOM 223 NZ LYS A 15 -5.893 4.117 -5.322 1.00 0.00 N ATOM 0 H LYS A 15 -1.362 4.489 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.820 6.895 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.403 5.867 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.284 7.308 -2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.388 5.954 -4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.418 4.507 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.916 4.700 -2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.896 6.166 -3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.967 4.875 -5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.977 3.410 -4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.919 3.547 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.380 3.606 -4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.370 5.026 -5.489 1.00 0.00 H new ATOM 237 N GLY A 16 -1.800 7.179 0.854 1.00 0.00 N ATOM 238 CA GLY A 16 -1.780 8.145 1.950 1.00 0.00 C ATOM 239 C GLY A 16 -0.391 8.655 2.257 1.00 0.00 C ATOM 240 O GLY A 16 -0.259 9.815 2.617 1.00 0.00 O ATOM 0 H GLY A 16 -2.221 6.277 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.424 8.988 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.198 7.682 2.844 1.00 0.00 H new ATOM 244 N ILE A 17 0.652 7.801 2.144 1.00 0.00 N ATOM 245 CA ILE A 17 2.004 8.211 2.526 1.00 0.00 C ATOM 246 C ILE A 17 2.655 8.894 1.344 1.00 0.00 C ATOM 247 O ILE A 17 3.023 10.053 1.454 1.00 0.00 O ATOM 248 CB ILE A 17 2.839 6.994 3.042 1.00 0.00 C ATOM 249 CG1 ILE A 17 2.160 6.377 4.306 1.00 0.00 C ATOM 250 CG2 ILE A 17 4.308 7.422 3.327 1.00 0.00 C ATOM 251 CD1 ILE A 17 2.809 5.048 4.779 1.00 0.00 C ATOM 0 H ILE A 17 0.577 6.845 1.798 1.00 0.00 H new ATOM 0 HA ILE A 17 1.957 8.917 3.355 1.00 0.00 H new ATOM 0 HB ILE A 17 2.868 6.226 2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.202 7.101 5.120 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.106 6.200 4.091 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.874 6.562 3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.762 7.799 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.318 8.205 4.085 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.284 4.680 5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.743 4.307 3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.856 5.222 5.027 1.00 0.00 H new ATOM 263 N ALA A 18 2.824 8.184 0.205 1.00 0.00 N ATOM 264 CA ALA A 18 3.556 8.764 -0.918 1.00 0.00 C ATOM 265 C ALA A 18 2.890 10.018 -1.428 1.00 0.00 C ATOM 266 O ALA A 18 3.615 10.895 -1.864 1.00 0.00 O ATOM 267 CB ALA A 18 3.706 7.777 -2.106 1.00 0.00 C ATOM 0 H ALA A 18 2.472 7.239 0.051 1.00 0.00 H new ATOM 0 HA ALA A 18 4.545 9.000 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.258 8.260 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.247 6.890 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.719 7.487 -2.465 1.00 0.00 H new ATOM 273 N ALA A 19 1.542 10.138 -1.397 1.00 0.00 N ATOM 274 CA ALA A 19 0.897 11.344 -1.923 1.00 0.00 C ATOM 275 C ALA A 19 1.645 12.598 -1.529 1.00 0.00 C ATOM 276 O ALA A 19 1.826 13.462 -2.372 1.00 0.00 O ATOM 277 CB ALA A 19 -0.562 11.501 -1.420 1.00 0.00 C ATOM 0 H ALA A 19 0.905 9.434 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 19 0.904 11.221 -3.006 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.995 12.410 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.150 10.640 -1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.567 11.564 -0.332 1.00 0.00 H new ATOM 283 N HIS A 20 2.092 12.727 -0.260 1.00 0.00 N ATOM 284 CA HIS A 20 2.794 13.951 0.126 1.00 0.00 C ATOM 285 C HIS A 20 4.011 14.110 -0.761 1.00 0.00 C ATOM 286 O HIS A 20 4.205 15.183 -1.311 1.00 0.00 O ATOM 287 CB HIS A 20 3.209 13.967 1.623 1.00 0.00 C ATOM 288 CG HIS A 20 3.457 15.379 2.098 1.00 0.00 C ATOM 289 ND1 HIS A 20 4.378 16.181 1.608 1.00 0.00 N ATOM 290 CD2 HIS A 20 2.773 16.010 3.075 1.00 0.00 C ATOM 291 CE1 HIS A 20 4.328 17.323 2.216 1.00 0.00 C ATOM 292 NE2 HIS A 20 3.421 17.294 3.081 1.00 0.00 N ATOM 0 H HIS A 20 1.983 12.030 0.477 1.00 0.00 H new ATOM 0 HA HIS A 20 2.108 14.788 -0.006 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.426 13.508 2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 20 4.110 13.369 1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.959 15.649 3.687 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.968 18.168 2.010 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.178 18.068 3.699 1.00 0.00 H new ATOM 300 N VAL A 21 4.837 13.048 -0.911 1.00 0.00 N ATOM 301 CA VAL A 21 6.022 13.144 -1.763 1.00 0.00 C ATOM 302 C VAL A 21 5.592 13.072 -3.213 1.00 0.00 C ATOM 303 O VAL A 21 5.700 14.073 -3.905 1.00 0.00 O ATOM 304 CB VAL A 21 7.092 12.066 -1.401 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.267 12.072 -2.420 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.631 12.296 0.039 1.00 0.00 C ATOM 0 H VAL A 21 4.702 12.142 -0.462 1.00 0.00 H new ATOM 0 HA VAL A 21 6.510 14.103 -1.592 1.00 0.00 H new ATOM 0 HB VAL A 21 6.609 11.090 -1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.995 11.311 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.884 11.859 -3.418 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.746 13.051 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.376 11.536 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.088 13.284 0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.808 12.230 0.750 1.00 0.00 H new ATOM 316 N ALA A 22 5.105 11.906 -3.700 1.00 0.00 N ATOM 317 CA ALA A 22 4.705 11.780 -5.101 1.00 0.00 C ATOM 318 C ALA A 22 3.277 12.251 -5.260 1.00 0.00 C ATOM 319 O ALA A 22 2.399 11.440 -5.509 1.00 0.00 O ATOM 320 CB ALA A 22 4.877 10.311 -5.576 1.00 0.00 C ATOM 0 H ALA A 22 4.985 11.058 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 22 5.344 12.405 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.576 10.229 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.921 10.016 -5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.254 9.656 -4.966 1.00 0.00 H new ATOM 326 N SER A 23 3.022 13.573 -5.128 1.00 0.00 N ATOM 327 CA SER A 23 1.668 14.080 -5.351 1.00 0.00 C ATOM 328 C SER A 23 1.292 13.932 -6.803 1.00 0.00 C ATOM 329 O SER A 23 2.131 13.661 -7.647 1.00 0.00 O ATOM 330 CB SER A 23 1.509 15.568 -4.936 1.00 0.00 C ATOM 331 OG SER A 23 2.181 16.458 -5.848 1.00 0.00 O ATOM 0 H SER A 23 3.715 14.278 -4.877 1.00 0.00 H new ATOM 0 HA SER A 23 1.005 13.486 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.450 15.822 -4.896 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.908 15.709 -3.932 1.00 0.00 H new ATOM 0 HG SER A 23 2.056 17.384 -5.553 1.00 0.00 H new TER 337 SER A 23