USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 84:sc= 0.6 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0452 X(o=-0.045,f=-0.12) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -0.0715 (180deg=-1.33!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= -0.335 (180deg=-1.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.777 10.661 3.782 1.00 0.00 N ATOM 2 CA ARG A 1 -10.385 9.690 2.727 1.00 0.00 C ATOM 3 C ARG A 1 -9.947 10.406 1.453 1.00 0.00 C ATOM 4 O ARG A 1 -10.677 11.239 0.916 1.00 0.00 O ATOM 5 CB ARG A 1 -11.580 8.778 2.438 1.00 0.00 C ATOM 6 CG ARG A 1 -11.247 7.296 2.517 1.00 0.00 C ATOM 7 CD ARG A 1 -11.065 6.843 3.956 1.00 0.00 C ATOM 8 NE ARG A 1 -10.451 5.520 4.040 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.944 5.006 5.160 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.980 5.700 6.291 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.404 3.796 5.149 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.070 10.146 4.636 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.968 11.274 4.008 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.568 11.244 3.441 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.538 9.101 3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.377 9.001 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.966 9.003 1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.044 6.717 2.050 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.336 7.096 1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.445 7.565 4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.033 6.826 4.456 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.408 4.956 3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.397 6.631 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.591 5.302 7.146 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.376 3.258 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.016 3.403 6.006 1.00 0.00 H new ATOM 27 N VAL A 2 -8.750 10.078 0.978 1.00 0.00 N ATOM 28 CA VAL A 2 -8.214 10.691 -0.232 1.00 0.00 C ATOM 29 C VAL A 2 -7.998 9.652 -1.326 1.00 0.00 C ATOM 30 O VAL A 2 -8.244 9.916 -2.503 1.00 0.00 O ATOM 31 CB VAL A 2 -6.880 11.410 0.047 1.00 0.00 C ATOM 32 CG1 VAL A 2 -6.438 12.208 -1.169 1.00 0.00 C ATOM 33 CG2 VAL A 2 -7.005 12.310 1.267 1.00 0.00 C ATOM 0 H VAL A 2 -8.133 9.392 1.412 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.950 11.421 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.119 10.657 0.254 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.494 12.708 -0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.306 11.536 -2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.196 12.953 -1.411 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.054 12.810 1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.779 13.057 1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.272 11.709 2.137 1.00 0.00 H new ATOM 43 N LYS A 3 -7.536 8.471 -0.932 1.00 0.00 N ATOM 44 CA LYS A 3 -7.286 7.391 -1.880 1.00 0.00 C ATOM 45 C LYS A 3 -7.487 6.030 -1.220 1.00 0.00 C ATOM 46 O LYS A 3 -7.942 5.943 -0.080 1.00 0.00 O ATOM 47 CB LYS A 3 -5.867 7.500 -2.442 1.00 0.00 C ATOM 48 CG LYS A 3 -5.806 8.132 -3.823 1.00 0.00 C ATOM 49 CD LYS A 3 -4.606 9.054 -3.964 1.00 0.00 C ATOM 50 CE LYS A 3 -3.413 8.329 -4.567 1.00 0.00 C ATOM 51 NZ LYS A 3 -2.132 8.742 -3.930 1.00 0.00 N ATOM 0 H LYS A 3 -7.327 8.237 0.038 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.000 7.483 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.258 8.088 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.426 6.504 -2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.755 7.349 -4.580 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.721 8.694 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.871 9.905 -4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.335 9.452 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.546 7.253 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.368 8.531 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.344 8.225 -4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.992 9.764 -4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.164 8.526 -2.913 1.00 0.00 H new ATOM 65 N ARG A 4 -7.141 4.970 -1.945 1.00 0.00 N ATOM 66 CA ARG A 4 -7.281 3.610 -1.433 1.00 0.00 C ATOM 67 C ARG A 4 -8.742 3.284 -1.142 1.00 0.00 C ATOM 68 O ARG A 4 -9.528 4.166 -0.795 1.00 0.00 O ATOM 69 CB ARG A 4 -6.442 3.429 -0.166 1.00 0.00 C ATOM 70 CG ARG A 4 -4.963 3.209 -0.442 1.00 0.00 C ATOM 71 CD ARG A 4 -4.351 4.396 -1.168 1.00 0.00 C ATOM 72 NE ARG A 4 -4.217 4.151 -2.603 1.00 0.00 N ATOM 73 CZ ARG A 4 -3.239 3.429 -3.143 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.308 2.877 -2.375 1.00 0.00 N ATOM 75 NH2 ARG A 4 -3.192 3.255 -4.457 1.00 0.00 N ATOM 0 H ARG A 4 -6.761 5.027 -2.890 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.921 2.923 -2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.558 4.310 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.828 2.580 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.436 3.045 0.498 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.833 2.308 -1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.971 5.278 -1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.371 4.614 -0.744 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.914 4.558 -3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.339 3.005 -1.364 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.561 2.325 -2.796 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.906 3.675 -5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.442 2.701 -4.872 1.00 0.00 H new ATOM 89 N VAL A 5 -9.098 2.012 -1.288 1.00 0.00 N ATOM 90 CA VAL A 5 -10.465 1.567 -1.041 1.00 0.00 C ATOM 91 C VAL A 5 -10.525 0.602 0.137 1.00 0.00 C ATOM 92 O VAL A 5 -11.157 0.886 1.154 1.00 0.00 O ATOM 93 CB VAL A 5 -11.064 0.880 -2.282 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.545 0.602 -2.079 1.00 0.00 C ATOM 95 CG2 VAL A 5 -10.839 1.727 -3.524 1.00 0.00 C ATOM 0 H VAL A 5 -8.459 1.271 -1.576 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.050 2.457 -0.808 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.556 -0.074 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.949 0.116 -2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.678 -0.051 -1.216 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.071 1.541 -1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.269 1.224 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.317 2.698 -3.394 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.769 1.867 -3.680 1.00 0.00 H new ATOM 105 N TRP A 6 -9.863 -0.541 -0.009 1.00 0.00 N ATOM 106 CA TRP A 6 -9.841 -1.551 1.044 1.00 0.00 C ATOM 107 C TRP A 6 -9.030 -1.066 2.245 1.00 0.00 C ATOM 108 O TRP A 6 -8.094 -0.280 2.093 1.00 0.00 O ATOM 109 CB TRP A 6 -9.264 -2.862 0.510 1.00 0.00 C ATOM 110 CG TRP A 6 -9.715 -3.186 -0.883 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.955 -2.966 -1.414 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.933 -3.784 -1.923 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.991 -3.395 -2.719 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.762 -3.900 -3.055 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.611 -4.233 -2.008 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.313 -4.446 -4.254 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.167 -4.774 -3.199 1.00 0.00 C ATOM 118 CH2 TRP A 6 -8.016 -4.877 -4.308 1.00 0.00 C ATOM 0 H TRP A 6 -9.335 -0.791 -0.845 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.866 -1.725 1.371 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.176 -2.806 0.528 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.552 -3.675 1.176 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.785 -2.520 -0.886 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.801 -3.346 -3.337 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.949 -4.158 -1.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.965 -4.526 -5.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.148 -5.123 -3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.639 -5.306 -5.225 1.00 0.00 H new ATOM 129 N PRO A 7 -9.390 -1.514 3.460 1.00 0.00 N ATOM 130 CA PRO A 7 -8.711 -1.109 4.684 1.00 0.00 C ATOM 131 C PRO A 7 -7.535 -2.008 5.066 1.00 0.00 C ATOM 132 O PRO A 7 -6.410 -1.534 5.223 1.00 0.00 O ATOM 133 CB PRO A 7 -9.818 -1.216 5.728 1.00 0.00 C ATOM 134 CG PRO A 7 -10.752 -2.272 5.222 1.00 0.00 C ATOM 135 CD PRO A 7 -10.506 -2.432 3.739 1.00 0.00 C ATOM 0 HA PRO A 7 -8.265 -0.120 4.584 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.412 -1.487 6.703 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.334 -0.264 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.581 -3.215 5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.788 -1.988 5.409 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.249 -3.461 3.486 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.391 -2.172 3.158 1.00 0.00 H new ATOM 143 N LEU A 8 -7.801 -3.299 5.237 1.00 0.00 N ATOM 144 CA LEU A 8 -6.761 -4.245 5.625 1.00 0.00 C ATOM 145 C LEU A 8 -6.115 -4.892 4.409 1.00 0.00 C ATOM 146 O LEU A 8 -4.932 -5.235 4.432 1.00 0.00 O ATOM 147 CB LEU A 8 -7.341 -5.321 6.543 1.00 0.00 C ATOM 148 CG LEU A 8 -8.373 -6.245 5.888 1.00 0.00 C ATOM 149 CD1 LEU A 8 -7.752 -7.595 5.562 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.583 -6.419 6.792 1.00 0.00 C ATOM 0 H LEU A 8 -8.725 -3.713 5.113 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.991 -3.691 6.161 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.522 -5.930 6.926 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.805 -4.834 7.401 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.703 -5.785 4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.500 -8.237 5.098 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.917 -7.455 4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.393 -8.061 6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.305 -7.078 6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.269 -6.856 7.740 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.043 -5.448 6.975 1.00 0.00 H new ATOM 162 N VAL A 9 -6.893 -5.062 3.349 1.00 0.00 N ATOM 163 CA VAL A 9 -6.396 -5.673 2.130 1.00 0.00 C ATOM 164 C VAL A 9 -5.134 -4.974 1.634 1.00 0.00 C ATOM 165 O VAL A 9 -4.074 -5.589 1.523 1.00 0.00 O ATOM 166 CB VAL A 9 -7.457 -5.652 1.020 1.00 0.00 C ATOM 167 CG1 VAL A 9 -7.005 -6.490 -0.161 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.796 -6.147 1.549 1.00 0.00 C ATOM 0 H VAL A 9 -7.874 -4.783 3.312 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.157 -6.709 2.371 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.583 -4.623 0.683 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.768 -6.464 -0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.071 -6.089 -0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.850 -7.520 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.535 -6.125 0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.688 -7.168 1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.126 -5.503 2.364 1.00 0.00 H new ATOM 178 N ILE A 10 -5.257 -3.687 1.343 1.00 0.00 N ATOM 179 CA ILE A 10 -4.132 -2.903 0.863 1.00 0.00 C ATOM 180 C ILE A 10 -3.040 -2.816 1.925 1.00 0.00 C ATOM 181 O ILE A 10 -1.851 -2.803 1.607 1.00 0.00 O ATOM 182 CB ILE A 10 -4.564 -1.478 0.459 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.723 -1.536 -0.538 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.391 -0.710 -0.136 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.357 -2.188 -1.854 1.00 0.00 C ATOM 0 H ILE A 10 -6.128 -3.164 1.432 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.742 -3.411 -0.019 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.899 -0.954 1.354 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.551 -2.084 -0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.078 -0.523 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.716 0.292 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.591 -0.640 0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.026 -1.232 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.227 -2.194 -2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.550 -1.628 -2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.031 -3.212 -1.674 1.00 0.00 H new ATOM 197 N ARG A 11 -3.455 -2.759 3.188 1.00 0.00 N ATOM 198 CA ARG A 11 -2.519 -2.674 4.302 1.00 0.00 C ATOM 199 C ARG A 11 -1.499 -3.809 4.261 1.00 0.00 C ATOM 200 O ARG A 11 -0.427 -3.713 4.859 1.00 0.00 O ATOM 201 CB ARG A 11 -3.274 -2.700 5.633 1.00 0.00 C ATOM 202 CG ARG A 11 -2.584 -1.917 6.738 1.00 0.00 C ATOM 203 CD ARG A 11 -3.493 -0.845 7.318 1.00 0.00 C ATOM 204 NE ARG A 11 -3.393 0.413 6.583 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.786 1.589 7.067 1.00 0.00 C ATOM 206 NH1 ARG A 11 -4.307 1.672 8.285 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.659 2.685 6.331 1.00 0.00 N ATOM 0 H ARG A 11 -4.437 -2.770 3.464 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.981 -1.731 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.274 -2.295 5.482 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.394 -3.735 5.953 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.275 -2.600 7.530 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.679 -1.454 6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.525 -1.195 7.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.233 -0.676 8.363 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.998 0.389 5.643 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.408 0.832 8.855 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.607 2.576 8.651 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.260 2.627 5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.960 3.586 6.702 1.00 0.00 H new ATOM 221 N THR A 12 -1.830 -4.878 3.543 1.00 0.00 N ATOM 222 CA THR A 12 -0.936 -6.019 3.416 1.00 0.00 C ATOM 223 C THR A 12 0.116 -5.723 2.364 1.00 0.00 C ATOM 224 O THR A 12 1.317 -5.841 2.611 1.00 0.00 O ATOM 225 CB THR A 12 -1.719 -7.277 3.041 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.010 -7.258 3.624 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.040 -8.559 3.474 1.00 0.00 C ATOM 0 H THR A 12 -2.712 -4.976 3.041 1.00 0.00 H new ATOM 0 HA THR A 12 -0.448 -6.195 4.375 1.00 0.00 H new ATOM 0 HB THR A 12 -1.776 -7.265 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.619 -6.745 3.053 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.650 -9.412 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.061 -8.630 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.920 -8.559 4.557 1.00 0.00 H new ATOM 235 N VAL A 13 -0.351 -5.314 1.193 1.00 0.00 N ATOM 236 CA VAL A 13 0.531 -4.967 0.100 1.00 0.00 C ATOM 237 C VAL A 13 1.462 -3.840 0.518 1.00 0.00 C ATOM 238 O VAL A 13 2.620 -3.785 0.107 1.00 0.00 O ATOM 239 CB VAL A 13 -0.264 -4.530 -1.144 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.669 -4.276 -2.319 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.314 -5.572 -1.503 1.00 0.00 C ATOM 0 H VAL A 13 -1.344 -5.216 0.980 1.00 0.00 H new ATOM 0 HA VAL A 13 1.112 -5.855 -0.151 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.776 -3.596 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.086 -3.968 -3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.376 -3.488 -2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.215 -5.190 -2.554 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.865 -5.245 -2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.825 -6.523 -1.713 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.005 -5.695 -0.669 1.00 0.00 H new ATOM 251 N ILE A 14 0.938 -2.941 1.347 1.00 0.00 N ATOM 252 CA ILE A 14 1.710 -1.812 1.835 1.00 0.00 C ATOM 253 C ILE A 14 2.789 -2.273 2.809 1.00 0.00 C ATOM 254 O ILE A 14 3.913 -1.774 2.788 1.00 0.00 O ATOM 255 CB ILE A 14 0.811 -0.766 2.529 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.276 -0.280 1.571 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.641 0.407 3.029 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.498 0.272 2.273 1.00 0.00 C ATOM 0 H ILE A 14 -0.021 -2.977 1.693 1.00 0.00 H new ATOM 0 HA ILE A 14 2.179 -1.348 0.967 1.00 0.00 H new ATOM 0 HB ILE A 14 0.333 -1.238 3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.140 0.491 0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.579 -1.107 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.989 1.133 3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.382 0.050 3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.147 0.880 2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.227 0.598 1.531 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.939 -0.503 2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.209 1.120 2.894 1.00 0.00 H new ATOM 270 N ALA A 15 2.436 -3.230 3.659 1.00 0.00 N ATOM 271 CA ALA A 15 3.370 -3.765 4.641 1.00 0.00 C ATOM 272 C ALA A 15 4.545 -4.455 3.959 1.00 0.00 C ATOM 273 O ALA A 15 5.669 -4.425 4.458 1.00 0.00 O ATOM 274 CB ALA A 15 2.656 -4.733 5.574 1.00 0.00 C ATOM 0 H ALA A 15 1.508 -3.652 3.687 1.00 0.00 H new ATOM 0 HA ALA A 15 3.761 -2.933 5.227 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.365 -5.126 6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.852 -4.211 6.094 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.239 -5.556 4.994 1.00 0.00 H new ATOM 280 N GLY A 16 4.278 -5.074 2.816 1.00 0.00 N ATOM 281 CA GLY A 16 5.326 -5.763 2.083 1.00 0.00 C ATOM 282 C GLY A 16 6.095 -4.840 1.153 1.00 0.00 C ATOM 283 O GLY A 16 7.110 -5.237 0.581 1.00 0.00 O ATOM 0 H GLY A 16 3.355 -5.112 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.019 -6.219 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.885 -6.573 1.502 1.00 0.00 H new ATOM 287 N TYR A 17 5.613 -3.609 1.000 1.00 0.00 N ATOM 288 CA TYR A 17 6.266 -2.637 0.131 1.00 0.00 C ATOM 289 C TYR A 17 7.151 -1.692 0.937 1.00 0.00 C ATOM 290 O TYR A 17 8.372 -1.691 0.791 1.00 0.00 O ATOM 291 CB TYR A 17 5.219 -1.838 -0.647 1.00 0.00 C ATOM 292 CG TYR A 17 5.507 -1.744 -2.129 1.00 0.00 C ATOM 293 CD1 TYR A 17 5.930 -2.856 -2.846 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.352 -0.543 -2.812 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.195 -2.775 -4.200 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.615 -0.454 -4.166 1.00 0.00 C ATOM 297 CZ TYR A 17 6.035 -1.572 -4.855 1.00 0.00 C ATOM 298 OH TYR A 17 6.295 -1.487 -6.204 1.00 0.00 O ATOM 0 H TYR A 17 4.774 -3.263 1.466 1.00 0.00 H new ATOM 0 HA TYR A 17 6.897 -3.180 -0.573 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.242 -2.299 -0.504 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.160 -0.832 -0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.054 -3.800 -2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.021 0.334 -2.276 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.525 -3.649 -4.742 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.492 0.487 -4.682 1.00 0.00 H new ATOM 0 HH TYR A 17 6.132 -0.571 -6.511 1.00 0.00 H new ATOM 308 N ASN A 18 6.521 -0.890 1.783 1.00 0.00 N ATOM 309 CA ASN A 18 7.241 0.069 2.616 1.00 0.00 C ATOM 310 C ASN A 18 8.324 -0.615 3.448 1.00 0.00 C ATOM 311 O ASN A 18 9.289 0.023 3.870 1.00 0.00 O ATOM 312 CB ASN A 18 6.266 0.805 3.538 1.00 0.00 C ATOM 313 CG ASN A 18 6.795 2.156 3.978 1.00 0.00 C ATOM 314 OD1 ASN A 18 6.695 3.143 3.248 1.00 0.00 O ATOM 315 ND2 ASN A 18 7.361 2.206 5.178 1.00 0.00 N ATOM 0 H ASN A 18 5.509 -0.883 1.913 1.00 0.00 H new ATOM 0 HA ASN A 18 7.725 0.786 1.953 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.315 0.940 3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.068 0.192 4.417 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.735 3.088 5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.422 1.363 5.749 1.00 0.00 H new ATOM 322 N LEU A 19 8.159 -1.913 3.683 1.00 0.00 N ATOM 323 CA LEU A 19 9.124 -2.676 4.469 1.00 0.00 C ATOM 324 C LEU A 19 10.274 -3.176 3.598 1.00 0.00 C ATOM 325 O LEU A 19 11.375 -3.418 4.091 1.00 0.00 O ATOM 326 CB LEU A 19 8.435 -3.859 5.152 1.00 0.00 C ATOM 327 CG LEU A 19 7.471 -3.484 6.279 1.00 0.00 C ATOM 328 CD1 LEU A 19 6.872 -4.734 6.906 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.183 -2.646 7.331 1.00 0.00 C ATOM 0 H LEU A 19 7.368 -2.458 3.341 1.00 0.00 H new ATOM 0 HA LEU A 19 9.535 -2.012 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.887 -4.425 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.200 -4.523 5.555 1.00 0.00 H new ATOM 0 HG LEU A 19 6.660 -2.890 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.189 -4.448 7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.328 -5.296 6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.670 -5.354 7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.483 -2.388 8.126 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.013 -3.216 7.749 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.564 -1.733 6.873 1.00 0.00 H new ATOM 341 N TYR A 20 10.014 -3.332 2.304 1.00 0.00 N ATOM 342 CA TYR A 20 11.033 -3.807 1.375 1.00 0.00 C ATOM 343 C TYR A 20 11.220 -2.830 0.220 1.00 0.00 C ATOM 344 O TYR A 20 11.626 -3.216 -0.877 1.00 0.00 O ATOM 345 CB TYR A 20 10.654 -5.186 0.836 1.00 0.00 C ATOM 346 CG TYR A 20 11.779 -6.194 0.897 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.973 -5.975 0.222 1.00 0.00 C ATOM 348 CD2 TYR A 20 11.646 -7.367 1.629 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.002 -6.894 0.274 1.00 0.00 C ATOM 350 CE2 TYR A 20 12.670 -8.292 1.688 1.00 0.00 C ATOM 351 CZ TYR A 20 13.847 -8.051 1.009 1.00 0.00 C ATOM 352 OH TYR A 20 14.870 -8.971 1.064 1.00 0.00 O ATOM 0 H TYR A 20 9.109 -3.137 1.876 1.00 0.00 H new ATOM 0 HA TYR A 20 11.976 -3.881 1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 20 9.805 -5.567 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.325 -5.084 -0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.099 -5.070 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 20 10.726 -7.559 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 20 14.923 -6.708 -0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 20 12.550 -9.199 2.262 1.00 0.00 H new ATOM 0 HH TYR A 20 14.599 -9.728 1.624 1.00 0.00 H new ATOM 362 N ARG A 21 10.930 -1.563 0.478 1.00 0.00 N ATOM 363 CA ARG A 21 11.068 -0.523 -0.520 1.00 0.00 C ATOM 364 C ARG A 21 11.478 0.787 0.137 1.00 0.00 C ATOM 365 O ARG A 21 12.418 1.450 -0.304 1.00 0.00 O ATOM 366 CB ARG A 21 9.764 -0.342 -1.301 1.00 0.00 C ATOM 367 CG ARG A 21 9.976 -0.016 -2.770 1.00 0.00 C ATOM 368 CD ARG A 21 8.705 0.515 -3.412 1.00 0.00 C ATOM 369 NE ARG A 21 8.348 1.839 -2.908 1.00 0.00 N ATOM 370 CZ ARG A 21 9.033 2.946 -3.187 1.00 0.00 C ATOM 371 NH1 ARG A 21 10.109 2.893 -3.963 1.00 0.00 N ATOM 372 NH2 ARG A 21 8.641 4.111 -2.687 1.00 0.00 N ATOM 0 H ARG A 21 10.594 -1.232 1.382 1.00 0.00 H new ATOM 0 HA ARG A 21 11.847 -0.823 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.173 -1.254 -1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.182 0.456 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.771 0.723 -2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.305 -0.911 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.838 0.562 -4.493 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.886 -0.178 -3.221 1.00 0.00 H new ATOM 0 HE ARG A 21 7.527 1.920 -2.308 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.416 2.000 -4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.629 3.745 -4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.816 4.158 -2.090 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.165 4.960 -2.900 1.00 0.00 H new ATOM 386 N ALA A 22 10.776 1.144 1.204 1.00 0.00 N ATOM 387 CA ALA A 22 11.075 2.363 1.941 1.00 0.00 C ATOM 388 C ALA A 22 12.246 2.129 2.888 1.00 0.00 C ATOM 389 O ALA A 22 13.061 3.020 3.121 1.00 0.00 O ATOM 390 CB ALA A 22 9.850 2.832 2.711 1.00 0.00 C ATOM 0 H ALA A 22 9.995 0.606 1.578 1.00 0.00 H new ATOM 0 HA ALA A 22 11.352 3.143 1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.091 3.744 3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.036 3.030 2.014 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.545 2.058 3.415 1.00 0.00 H new ATOM 396 N ILE A 23 12.319 0.913 3.425 1.00 0.00 N ATOM 397 CA ILE A 23 13.384 0.541 4.340 1.00 0.00 C ATOM 398 C ILE A 23 14.751 0.738 3.696 1.00 0.00 C ATOM 399 O ILE A 23 15.596 1.469 4.214 1.00 0.00 O ATOM 400 CB ILE A 23 13.236 -0.927 4.798 1.00 0.00 C ATOM 401 CG1 ILE A 23 11.894 -1.126 5.504 1.00 0.00 C ATOM 402 CG2 ILE A 23 14.384 -1.325 5.716 1.00 0.00 C ATOM 403 CD1 ILE A 23 11.694 -0.213 6.695 1.00 0.00 C ATOM 0 H ILE A 23 11.647 0.169 3.238 1.00 0.00 H new ATOM 0 HA ILE A 23 13.306 1.192 5.211 1.00 0.00 H new ATOM 0 HB ILE A 23 13.268 -1.568 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.089 -0.958 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.817 -2.162 5.834 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.259 -2.362 6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.329 -1.217 5.184 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.386 -0.681 6.596 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.721 -0.410 7.145 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.478 -0.396 7.430 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.738 0.826 6.368 1.00 0.00 H new ATOM 415 N LYS A 24 14.959 0.077 2.566 1.00 0.00 N ATOM 416 CA LYS A 24 16.218 0.169 1.838 1.00 0.00 C ATOM 417 C LYS A 24 16.595 1.624 1.572 1.00 0.00 C ATOM 418 O LYS A 24 17.774 1.970 1.502 1.00 0.00 O ATOM 419 CB LYS A 24 16.122 -0.594 0.515 1.00 0.00 C ATOM 420 CG LYS A 24 15.082 -0.028 -0.438 1.00 0.00 C ATOM 421 CD LYS A 24 15.260 -0.578 -1.844 1.00 0.00 C ATOM 422 CE LYS A 24 14.515 -1.890 -2.027 1.00 0.00 C ATOM 423 NZ LYS A 24 15.247 -3.035 -1.418 1.00 0.00 N ATOM 0 H LYS A 24 14.267 -0.533 2.131 1.00 0.00 H new ATOM 0 HA LYS A 24 16.996 -0.279 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.096 -0.581 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.883 -1.637 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.083 -0.270 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.159 1.059 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.899 0.151 -2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.321 -0.729 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.525 -1.811 -1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.367 -2.078 -3.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.077 -3.894 -1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.266 -2.827 -1.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.910 -3.185 -0.446 1.00 0.00 H new ATOM 437 N LYS A 25 15.582 2.474 1.424 1.00 0.00 N ATOM 438 CA LYS A 25 15.805 3.891 1.163 1.00 0.00 C ATOM 439 C LYS A 25 16.142 4.635 2.452 1.00 0.00 C ATOM 440 O LYS A 25 15.250 5.079 3.175 1.00 0.00 O ATOM 441 CB LYS A 25 14.566 4.511 0.513 1.00 0.00 C ATOM 442 CG LYS A 25 14.737 5.978 0.152 1.00 0.00 C ATOM 443 CD LYS A 25 13.874 6.875 1.027 1.00 0.00 C ATOM 444 CE LYS A 25 12.393 6.623 0.791 1.00 0.00 C ATOM 445 NZ LYS A 25 11.843 7.503 -0.277 1.00 0.00 N ATOM 0 H LYS A 25 14.600 2.205 1.481 1.00 0.00 H new ATOM 0 HA LYS A 25 16.650 3.981 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.320 3.950 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.720 4.409 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 25 15.784 6.260 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.474 6.129 -0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.112 6.700 2.076 1.00 0.00 H new ATOM 0 HD3 LYS A 25 14.104 7.920 0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.242 5.579 0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.844 6.790 1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.831 7.300 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.964 8.499 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.349 7.325 -1.168 1.00 0.00 H new ATOM 459 N LYS A 26 17.434 4.768 2.731 1.00 0.00 N ATOM 460 CA LYS A 26 17.889 5.458 3.932 1.00 0.00 C ATOM 461 C LYS A 26 18.274 6.901 3.618 1.00 0.00 C ATOM 462 O LYS A 26 17.987 7.356 2.491 1.00 0.00 O ATOM 463 CB LYS A 26 19.079 4.721 4.550 1.00 0.00 C ATOM 464 CG LYS A 26 18.711 3.882 5.765 1.00 0.00 C ATOM 465 CD LYS A 26 18.730 2.393 5.450 1.00 0.00 C ATOM 466 CE LYS A 26 19.687 1.642 6.362 1.00 0.00 C ATOM 467 NZ LYS A 26 20.995 2.343 6.495 1.00 0.00 N ATOM 468 OXT LYS A 26 18.857 7.563 4.501 1.00 0.00 O ATOM 0 H LYS A 26 18.184 4.407 2.142 1.00 0.00 H new ATOM 0 HA LYS A 26 17.067 5.469 4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 26 19.528 4.075 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 26 19.837 5.449 4.838 1.00 0.00 H new ATOM 0 HG2 LYS A 26 19.409 4.091 6.576 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.719 4.167 6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.725 1.984 5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 26 19.024 2.244 4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.235 1.528 7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.851 0.639 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.757 1.641 6.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 21.165 2.925 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.978 2.953 7.337 1.00 0.00 H new TER 482 LYS A 26