USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 263 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -172:sc= 0 (180deg=-0.0315) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.063 20.590 5.602 1.00 0.00 N ATOM 2 CA LYS A 1 4.027 19.891 4.777 1.00 0.00 C ATOM 3 C LYS A 1 4.033 18.350 4.959 1.00 0.00 C ATOM 4 O LYS A 1 3.672 17.605 4.044 1.00 0.00 O ATOM 5 CB LYS A 1 4.159 20.330 3.290 1.00 0.00 C ATOM 6 CG LYS A 1 3.484 21.692 3.033 1.00 0.00 C ATOM 7 CD LYS A 1 3.917 22.328 1.698 1.00 0.00 C ATOM 8 CE LYS A 1 5.204 23.164 1.818 1.00 0.00 C ATOM 9 NZ LYS A 1 4.951 24.496 2.440 1.00 0.00 N ATOM 0 H1 LYS A 1 5.006 21.615 5.435 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.895 20.394 6.609 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.008 20.248 5.335 1.00 0.00 H new ATOM 0 HA LYS A 1 3.046 20.198 5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.214 20.391 3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.709 19.574 2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.402 21.563 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.725 22.372 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.070 21.541 0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.112 22.962 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.936 22.619 2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.639 23.303 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.844 25.026 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.272 25.028 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.560 24.365 3.395 1.00 0.00 H new ATOM 25 N LYS A 2 4.379 17.824 6.151 1.00 0.00 N ATOM 26 CA LYS A 2 4.499 16.372 6.431 1.00 0.00 C ATOM 27 C LYS A 2 3.190 15.597 6.219 1.00 0.00 C ATOM 28 O LYS A 2 3.221 14.492 5.685 1.00 0.00 O ATOM 29 CB LYS A 2 5.054 16.184 7.860 1.00 0.00 C ATOM 30 CG LYS A 2 5.485 14.746 8.214 1.00 0.00 C ATOM 31 CD LYS A 2 6.959 14.411 7.926 1.00 0.00 C ATOM 32 CE LYS A 2 7.314 14.430 6.432 1.00 0.00 C ATOM 33 NZ LYS A 2 8.704 13.957 6.196 1.00 0.00 N ATOM 0 H LYS A 2 4.588 18.404 6.964 1.00 0.00 H new ATOM 0 HA LYS A 2 5.193 15.946 5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.911 16.845 7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.294 16.504 8.573 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.291 14.577 9.273 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.856 14.049 7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.594 15.125 8.451 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.185 13.425 8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.616 13.799 5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.202 15.442 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.911 13.982 5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.371 14.575 6.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.803 12.982 6.545 1.00 0.00 H new ATOM 47 N LYS A 3 2.037 16.185 6.559 1.00 0.00 N ATOM 48 CA LYS A 3 0.696 15.599 6.349 1.00 0.00 C ATOM 49 C LYS A 3 0.435 15.206 4.887 1.00 0.00 C ATOM 50 O LYS A 3 -0.061 14.110 4.620 1.00 0.00 O ATOM 51 CB LYS A 3 -0.359 16.572 6.906 1.00 0.00 C ATOM 52 CG LYS A 3 -1.782 15.994 6.850 1.00 0.00 C ATOM 53 CD LYS A 3 -2.695 16.662 7.887 1.00 0.00 C ATOM 54 CE LYS A 3 -4.102 16.052 7.826 1.00 0.00 C ATOM 55 NZ LYS A 3 -4.849 16.268 9.094 1.00 0.00 N ATOM 0 H LYS A 3 2.003 17.105 6.999 1.00 0.00 H new ATOM 0 HA LYS A 3 0.633 14.658 6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.111 16.819 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.326 17.502 6.339 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.196 16.137 5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.748 14.920 7.030 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.278 16.533 8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.747 17.734 7.699 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.655 16.494 6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.027 14.983 7.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.795 15.843 9.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.333 15.824 9.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.942 17.288 9.273 1.00 0.00 H new ATOM 69 N LEU A 4 0.825 16.066 3.943 1.00 0.00 N ATOM 70 CA LEU A 4 0.735 15.804 2.500 1.00 0.00 C ATOM 71 C LEU A 4 1.662 14.652 2.076 1.00 0.00 C ATOM 72 O LEU A 4 1.254 13.771 1.322 1.00 0.00 O ATOM 73 CB LEU A 4 1.056 17.082 1.695 1.00 0.00 C ATOM 74 CG LEU A 4 0.297 18.359 2.109 1.00 0.00 C ATOM 75 CD1 LEU A 4 0.630 19.489 1.134 1.00 0.00 C ATOM 76 CD2 LEU A 4 -1.222 18.179 2.125 1.00 0.00 C ATOM 0 H LEU A 4 1.220 16.981 4.161 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.289 15.502 2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.125 17.278 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.847 16.886 0.643 1.00 0.00 H new ATOM 0 HG LEU A 4 0.618 18.593 3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.094 20.392 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.703 19.682 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.331 19.200 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.696 19.114 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.566 17.900 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.488 17.394 2.833 1.00 0.00 H new ATOM 88 N PHE A 5 2.893 14.621 2.596 1.00 0.00 N ATOM 89 CA PHE A 5 3.851 13.536 2.355 1.00 0.00 C ATOM 90 C PHE A 5 3.321 12.176 2.841 1.00 0.00 C ATOM 91 O PHE A 5 3.322 11.213 2.073 1.00 0.00 O ATOM 92 CB PHE A 5 5.198 13.886 2.998 1.00 0.00 C ATOM 93 CG PHE A 5 6.309 12.916 2.653 1.00 0.00 C ATOM 94 CD1 PHE A 5 7.020 13.069 1.447 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.631 11.859 3.527 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.058 12.178 1.122 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.678 10.976 3.206 1.00 0.00 C ATOM 98 CZ PHE A 5 8.391 11.135 2.004 1.00 0.00 C ATOM 0 H PHE A 5 3.257 15.356 3.203 1.00 0.00 H new ATOM 0 HA PHE A 5 3.993 13.436 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.491 14.887 2.683 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.077 13.915 4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.767 13.872 0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.074 11.727 4.443 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.599 12.295 0.195 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.935 10.175 3.883 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.194 10.456 1.759 1.00 0.00 H new ATOM 108 N ILE A 6 2.816 12.102 4.080 1.00 0.00 N ATOM 109 CA ILE A 6 2.200 10.900 4.680 1.00 0.00 C ATOM 110 C ILE A 6 1.054 10.367 3.798 1.00 0.00 C ATOM 111 O ILE A 6 0.989 9.166 3.526 1.00 0.00 O ATOM 112 CB ILE A 6 1.753 11.179 6.135 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.980 11.452 7.041 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.968 9.983 6.710 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.625 12.141 8.367 1.00 0.00 C ATOM 0 H ILE A 6 2.823 12.899 4.716 1.00 0.00 H new ATOM 0 HA ILE A 6 2.950 10.111 4.726 1.00 0.00 H new ATOM 0 HB ILE A 6 1.109 12.058 6.115 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.480 10.508 7.255 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.691 12.074 6.497 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.665 10.205 7.733 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.082 9.802 6.101 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.601 9.095 6.703 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.533 12.300 8.949 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.152 13.101 8.163 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.938 11.511 8.932 1.00 0.00 H new ATOM 127 N MET A 7 0.179 11.252 3.304 1.00 0.00 N ATOM 128 CA MET A 7 -0.901 10.911 2.365 1.00 0.00 C ATOM 129 C MET A 7 -0.386 10.232 1.078 1.00 0.00 C ATOM 130 O MET A 7 -0.973 9.240 0.638 1.00 0.00 O ATOM 131 CB MET A 7 -1.716 12.173 2.034 1.00 0.00 C ATOM 132 CG MET A 7 -2.785 12.469 3.093 1.00 0.00 C ATOM 133 SD MET A 7 -4.354 11.582 2.858 1.00 0.00 S ATOM 134 CE MET A 7 -5.054 12.540 1.480 1.00 0.00 C ATOM 0 H MET A 7 0.201 12.242 3.549 1.00 0.00 H new ATOM 0 HA MET A 7 -1.543 10.180 2.855 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.043 13.026 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.194 12.050 1.062 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.384 12.216 4.075 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.986 13.540 3.097 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.081 12.221 1.300 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.042 13.601 1.731 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.459 12.373 0.582 1.00 0.00 H new ATOM 144 N ILE A 8 0.711 10.721 0.486 1.00 0.00 N ATOM 145 CA ILE A 8 1.331 10.135 -0.719 1.00 0.00 C ATOM 146 C ILE A 8 1.939 8.755 -0.418 1.00 0.00 C ATOM 147 O ILE A 8 1.604 7.774 -1.087 1.00 0.00 O ATOM 148 CB ILE A 8 2.401 11.090 -1.310 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.762 12.430 -1.737 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.100 10.447 -2.525 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.770 13.579 -1.874 1.00 0.00 C ATOM 0 H ILE A 8 1.203 11.545 0.831 1.00 0.00 H new ATOM 0 HA ILE A 8 0.546 9.999 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 8 3.141 11.278 -0.532 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.251 12.291 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.003 12.710 -1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.846 11.136 -2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.588 9.522 -2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.361 10.228 -3.296 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.248 14.487 -2.176 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.264 13.746 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.515 13.321 -2.626 1.00 0.00 H new ATOM 163 N VAL A 9 2.809 8.659 0.594 1.00 0.00 N ATOM 164 CA VAL A 9 3.527 7.402 0.919 1.00 0.00 C ATOM 165 C VAL A 9 2.596 6.278 1.390 1.00 0.00 C ATOM 166 O VAL A 9 2.889 5.104 1.162 1.00 0.00 O ATOM 167 CB VAL A 9 4.682 7.599 1.920 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.733 8.568 1.368 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.233 8.076 3.300 1.00 0.00 C ATOM 0 H VAL A 9 3.040 9.438 1.211 1.00 0.00 H new ATOM 0 HA VAL A 9 3.966 7.091 -0.029 1.00 0.00 H new ATOM 0 HB VAL A 9 5.116 6.608 2.049 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.536 8.688 2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.142 8.171 0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.270 9.536 1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.103 8.191 3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.722 9.034 3.205 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.552 7.344 3.734 1.00 0.00 H new ATOM 179 N GLY A 10 1.443 6.622 1.978 1.00 0.00 N ATOM 180 CA GLY A 10 0.404 5.671 2.385 1.00 0.00 C ATOM 181 C GLY A 10 -0.143 4.828 1.223 1.00 0.00 C ATOM 182 O GLY A 10 -0.504 3.669 1.431 1.00 0.00 O ATOM 0 H GLY A 10 1.203 7.591 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.810 5.005 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.419 6.218 2.845 1.00 0.00 H new ATOM 186 N GLY A 11 -0.159 5.369 -0.001 1.00 0.00 N ATOM 187 CA GLY A 11 -0.555 4.643 -1.213 1.00 0.00 C ATOM 188 C GLY A 11 0.452 3.544 -1.571 1.00 0.00 C ATOM 189 O GLY A 11 0.079 2.380 -1.729 1.00 0.00 O ATOM 0 H GLY A 11 0.107 6.337 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.540 4.200 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.641 5.343 -2.044 1.00 0.00 H new ATOM 193 N LEU A 12 1.738 3.904 -1.645 1.00 0.00 N ATOM 194 CA LEU A 12 2.871 3.003 -1.887 1.00 0.00 C ATOM 195 C LEU A 12 2.925 1.832 -0.890 1.00 0.00 C ATOM 196 O LEU A 12 2.927 0.665 -1.290 1.00 0.00 O ATOM 197 CB LEU A 12 4.178 3.836 -1.871 1.00 0.00 C ATOM 198 CG LEU A 12 5.053 3.703 -3.127 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.516 2.263 -3.352 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.328 4.229 -4.367 1.00 0.00 C ATOM 0 H LEU A 12 2.031 4.875 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 12 2.745 2.539 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.919 4.886 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.768 3.540 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 12 5.939 4.315 -2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.132 2.215 -4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.100 1.930 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.647 1.616 -3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.973 4.121 -5.239 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.411 3.660 -4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.082 5.281 -4.226 1.00 0.00 H new ATOM 212 N VAL A 13 2.944 2.140 0.412 1.00 0.00 N ATOM 213 CA VAL A 13 2.943 1.143 1.502 1.00 0.00 C ATOM 214 C VAL A 13 1.658 0.302 1.497 1.00 0.00 C ATOM 215 O VAL A 13 1.718 -0.911 1.694 1.00 0.00 O ATOM 216 CB VAL A 13 3.172 1.820 2.870 1.00 0.00 C ATOM 217 CG1 VAL A 13 3.178 0.807 4.025 1.00 0.00 C ATOM 218 CG2 VAL A 13 4.527 2.544 2.907 1.00 0.00 C ATOM 0 H VAL A 13 2.961 3.103 0.749 1.00 0.00 H new ATOM 0 HA VAL A 13 3.774 0.459 1.327 1.00 0.00 H new ATOM 0 HB VAL A 13 2.347 2.522 2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.342 1.330 4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.219 0.289 4.060 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.976 0.082 3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.663 3.012 3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.328 1.825 2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.552 3.309 2.131 1.00 0.00 H new ATOM 228 N GLY A 14 0.502 0.909 1.211 1.00 0.00 N ATOM 229 CA GLY A 14 -0.781 0.212 1.068 1.00 0.00 C ATOM 230 C GLY A 14 -0.762 -0.857 -0.031 1.00 0.00 C ATOM 231 O GLY A 14 -1.206 -1.985 0.193 1.00 0.00 O ATOM 0 H GLY A 14 0.430 1.917 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.042 -0.255 2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.561 0.940 0.846 1.00 0.00 H new ATOM 235 N LEU A 15 -0.194 -0.540 -1.201 1.00 0.00 N ATOM 236 CA LEU A 15 -0.054 -1.471 -2.328 1.00 0.00 C ATOM 237 C LEU A 15 0.719 -2.745 -1.940 1.00 0.00 C ATOM 238 O LEU A 15 0.347 -3.839 -2.361 1.00 0.00 O ATOM 239 CB LEU A 15 0.609 -0.748 -3.524 1.00 0.00 C ATOM 240 CG LEU A 15 0.027 -1.067 -4.917 1.00 0.00 C ATOM 241 CD1 LEU A 15 -0.015 -2.559 -5.251 1.00 0.00 C ATOM 242 CD2 LEU A 15 -1.378 -0.487 -5.089 1.00 0.00 C ATOM 0 H LEU A 15 0.188 0.386 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.051 -1.798 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.535 0.327 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.670 -0.997 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 15 0.719 -0.593 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.437 -2.697 -6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.996 -2.966 -5.226 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.634 -3.078 -4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.754 -0.733 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.041 -0.911 -4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.341 0.596 -4.973 1.00 0.00 H new ATOM 254 N ARG A 16 1.747 -2.634 -1.084 1.00 0.00 N ATOM 255 CA ARG A 16 2.528 -3.775 -0.564 1.00 0.00 C ATOM 256 C ARG A 16 1.648 -4.811 0.154 1.00 0.00 C ATOM 257 O ARG A 16 1.826 -6.014 -0.042 1.00 0.00 O ATOM 258 CB ARG A 16 3.646 -3.246 0.360 1.00 0.00 C ATOM 259 CG ARG A 16 4.799 -4.237 0.588 1.00 0.00 C ATOM 260 CD ARG A 16 5.692 -4.371 -0.653 1.00 0.00 C ATOM 261 NE ARG A 16 6.827 -5.282 -0.409 1.00 0.00 N ATOM 262 CZ ARG A 16 7.721 -5.688 -1.294 1.00 0.00 C ATOM 263 NH1 ARG A 16 7.692 -5.295 -2.537 1.00 0.00 N ATOM 264 NH2 ARG A 16 8.672 -6.506 -0.946 1.00 0.00 N ATOM 0 H ARG A 16 2.067 -1.734 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 16 2.975 -4.298 -1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.050 -2.328 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.211 -2.984 1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.401 -3.905 1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.392 -5.214 0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.100 -4.742 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.068 -3.389 -0.939 1.00 0.00 H new ATOM 0 HE ARG A 16 6.933 -5.635 0.542 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.964 -4.655 -2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.398 -5.628 -3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.732 -6.839 0.016 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.358 -6.814 -1.636 1.00 0.00 H new ATOM 278 N ILE A 17 0.676 -4.346 0.944 1.00 0.00 N ATOM 279 CA ILE A 17 -0.323 -5.175 1.640 1.00 0.00 C ATOM 280 C ILE A 17 -1.277 -5.809 0.617 1.00 0.00 C ATOM 281 O ILE A 17 -1.460 -7.027 0.607 1.00 0.00 O ATOM 282 CB ILE A 17 -1.095 -4.352 2.702 1.00 0.00 C ATOM 283 CG1 ILE A 17 -0.125 -3.703 3.720 1.00 0.00 C ATOM 284 CG2 ILE A 17 -2.110 -5.252 3.435 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.794 -2.678 4.644 1.00 0.00 C ATOM 0 H ILE A 17 0.555 -3.350 1.125 1.00 0.00 H new ATOM 0 HA ILE A 17 0.194 -5.974 2.172 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.630 -3.553 2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.326 -4.487 4.328 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.684 -3.215 3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.647 -4.664 4.179 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.819 -5.662 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.582 -6.068 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.052 -2.267 5.329 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.221 -1.873 4.046 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.585 -3.165 5.215 1.00 0.00 H new ATOM 297 N VAL A 18 -1.866 -4.997 -0.271 1.00 0.00 N ATOM 298 CA VAL A 18 -2.825 -5.458 -1.293 1.00 0.00 C ATOM 299 C VAL A 18 -2.215 -6.518 -2.220 1.00 0.00 C ATOM 300 O VAL A 18 -2.865 -7.519 -2.512 1.00 0.00 O ATOM 301 CB VAL A 18 -3.400 -4.277 -2.104 1.00 0.00 C ATOM 302 CG1 VAL A 18 -4.395 -4.739 -3.179 1.00 0.00 C ATOM 303 CG2 VAL A 18 -4.158 -3.299 -1.195 1.00 0.00 C ATOM 0 H VAL A 18 -1.691 -3.993 -0.303 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.650 -5.931 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.540 -3.797 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.772 -3.873 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.893 -5.413 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.227 -5.260 -2.705 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.552 -2.477 -1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.982 -3.820 -0.707 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.479 -2.904 -0.439 1.00 0.00 H new ATOM 313 N PHE A 19 -0.959 -6.348 -2.644 1.00 0.00 N ATOM 314 CA PHE A 19 -0.226 -7.298 -3.489 1.00 0.00 C ATOM 315 C PHE A 19 -0.068 -8.678 -2.829 1.00 0.00 C ATOM 316 O PHE A 19 -0.282 -9.703 -3.480 1.00 0.00 O ATOM 317 CB PHE A 19 1.137 -6.692 -3.853 1.00 0.00 C ATOM 318 CG PHE A 19 1.982 -7.569 -4.757 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.563 -7.831 -6.076 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.182 -8.135 -4.281 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.335 -8.655 -6.913 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.956 -8.956 -5.121 1.00 0.00 C ATOM 323 CZ PHE A 19 3.533 -9.218 -6.436 1.00 0.00 C ATOM 0 H PHE A 19 -0.409 -5.524 -2.403 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.806 -7.469 -4.396 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.977 -5.732 -4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.691 -6.493 -2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.645 -7.397 -6.445 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.508 -7.938 -3.270 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.009 -8.856 -7.923 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.877 -9.386 -4.755 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.127 -9.851 -7.079 1.00 0.00 H new ATOM 333 N ALA A 20 0.248 -8.721 -1.530 1.00 0.00 N ATOM 334 CA ALA A 20 0.324 -9.960 -0.755 1.00 0.00 C ATOM 335 C ALA A 20 -1.029 -10.703 -0.724 1.00 0.00 C ATOM 336 O ALA A 20 -1.085 -11.909 -0.977 1.00 0.00 O ATOM 337 CB ALA A 20 0.829 -9.624 0.655 1.00 0.00 C ATOM 0 H ALA A 20 0.460 -7.886 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 20 1.025 -10.644 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.891 -10.537 1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.816 -9.167 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.138 -8.929 1.133 1.00 0.00 H new ATOM 343 N VAL A 21 -2.127 -9.977 -0.470 1.00 0.00 N ATOM 344 CA VAL A 21 -3.500 -10.517 -0.495 1.00 0.00 C ATOM 345 C VAL A 21 -3.901 -10.988 -1.904 1.00 0.00 C ATOM 346 O VAL A 21 -4.510 -12.046 -2.048 1.00 0.00 O ATOM 347 CB VAL A 21 -4.516 -9.505 0.075 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.951 -10.051 0.051 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.188 -9.166 1.537 1.00 0.00 C ATOM 0 H VAL A 21 -2.089 -8.984 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.514 -11.393 0.153 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.446 -8.621 -0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.631 -9.305 0.462 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.237 -10.277 -0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.005 -10.960 0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.918 -8.451 1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.223 -10.075 2.138 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.190 -8.731 1.595 1.00 0.00 H new ATOM 359 N LEU A 22 -3.533 -10.256 -2.958 1.00 0.00 N ATOM 360 CA LEU A 22 -3.766 -10.661 -4.352 1.00 0.00 C ATOM 361 C LEU A 22 -3.053 -11.982 -4.680 1.00 0.00 C ATOM 362 O LEU A 22 -3.647 -12.878 -5.285 1.00 0.00 O ATOM 363 CB LEU A 22 -3.304 -9.543 -5.312 1.00 0.00 C ATOM 364 CG LEU A 22 -4.457 -8.675 -5.842 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.895 -7.428 -6.525 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.296 -9.436 -6.876 1.00 0.00 C ATOM 0 H LEU A 22 -3.060 -9.356 -2.870 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.836 -10.823 -4.483 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.587 -8.905 -4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.781 -9.993 -6.156 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.083 -8.406 -4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.716 -6.816 -6.899 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.311 -6.852 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.256 -7.725 -7.357 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.103 -8.796 -7.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.664 -9.724 -7.716 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.718 -10.330 -6.416 1.00 0.00 H new ATOM 378 N SER A 23 -1.790 -12.119 -4.261 1.00 0.00 N ATOM 379 CA SER A 23 -0.990 -13.330 -4.459 1.00 0.00 C ATOM 380 C SER A 23 -1.589 -14.543 -3.733 1.00 0.00 C ATOM 381 O SER A 23 -1.851 -15.565 -4.371 1.00 0.00 O ATOM 382 CB SER A 23 0.458 -13.076 -4.025 1.00 0.00 C ATOM 383 OG SER A 23 1.278 -14.175 -4.389 1.00 0.00 O ATOM 0 H SER A 23 -1.289 -11.380 -3.768 1.00 0.00 H new ATOM 0 HA SER A 23 -1.000 -13.571 -5.522 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.831 -12.164 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.501 -12.922 -2.947 1.00 0.00 H new ATOM 0 HG SER A 23 2.201 -14.002 -4.109 1.00 0.00 H new ATOM 389 N ILE A 24 -1.895 -14.436 -2.428 1.00 0.00 N ATOM 390 CA ILE A 24 -2.496 -15.547 -1.662 1.00 0.00 C ATOM 391 C ILE A 24 -3.893 -15.938 -2.186 1.00 0.00 C ATOM 392 O ILE A 24 -4.232 -17.120 -2.195 1.00 0.00 O ATOM 393 CB ILE A 24 -2.480 -15.268 -0.140 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.564 -16.589 0.657 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.602 -14.314 0.275 1.00 0.00 C ATOM 396 CD1 ILE A 24 -2.361 -16.418 2.168 1.00 0.00 C ATOM 0 H ILE A 24 -1.736 -13.591 -1.879 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.866 -16.422 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.534 -14.780 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.537 -17.047 0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.813 -17.280 0.275 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.556 -14.144 1.351 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.484 -13.365 -0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.566 -14.753 0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.434 -17.389 2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.376 -15.990 2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.128 -15.753 2.565 1.00 0.00 H new ATOM 408 N LYS A 25 -4.690 -14.982 -2.693 1.00 0.00 N ATOM 409 CA LYS A 25 -6.002 -15.241 -3.323 1.00 0.00 C ATOM 410 C LYS A 25 -5.903 -16.119 -4.576 1.00 0.00 C ATOM 411 O LYS A 25 -6.851 -16.849 -4.878 1.00 0.00 O ATOM 412 CB LYS A 25 -6.690 -13.901 -3.651 1.00 0.00 C ATOM 413 CG LYS A 25 -7.545 -13.388 -2.479 1.00 0.00 C ATOM 414 CD LYS A 25 -9.035 -13.685 -2.712 1.00 0.00 C ATOM 415 CE LYS A 25 -9.850 -13.459 -1.434 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.300 -13.304 -1.732 1.00 0.00 N ATOM 0 H LYS A 25 -4.440 -13.993 -2.678 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.602 -15.801 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.934 -13.157 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.320 -14.023 -4.532 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.217 -13.859 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.399 -12.314 -2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.416 -13.045 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.156 -14.715 -3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.705 -14.299 -0.755 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.486 -12.569 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.822 -13.153 -0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.440 -12.487 -2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.652 -14.164 -2.199 1.00 0.00 H new ATOM 430 N LYS A 26 -4.768 -16.086 -5.287 1.00 0.00 N ATOM 431 CA LYS A 26 -4.490 -16.930 -6.462 1.00 0.00 C ATOM 432 C LYS A 26 -3.952 -18.332 -6.126 1.00 0.00 C ATOM 433 O LYS A 26 -3.893 -19.178 -7.022 1.00 0.00 O ATOM 434 CB LYS A 26 -3.496 -16.208 -7.397 1.00 0.00 C ATOM 435 CG LYS A 26 -3.933 -16.333 -8.868 1.00 0.00 C ATOM 436 CD LYS A 26 -2.766 -16.378 -9.866 1.00 0.00 C ATOM 437 CE LYS A 26 -2.367 -17.811 -10.255 1.00 0.00 C ATOM 438 NZ LYS A 26 -1.465 -18.458 -9.266 1.00 0.00 N ATOM 0 H LYS A 26 -3.998 -15.458 -5.058 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.451 -17.085 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.431 -15.155 -7.121 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.500 -16.633 -7.272 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.531 -17.237 -8.983 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.578 -15.491 -9.117 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.042 -15.826 -10.765 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.904 -15.871 -9.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.268 -18.415 -10.364 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.875 -17.793 -11.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.233 -19.420 -9.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.590 -17.902 -9.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.940 -18.505 -8.342 1.00 0.00 H new ATOM 452 N LYS A 27 -3.510 -18.569 -4.884 1.00 0.00 N ATOM 453 CA LYS A 27 -2.924 -19.841 -4.407 1.00 0.00 C ATOM 454 C LYS A 27 -4.003 -20.880 -4.054 1.00 0.00 C ATOM 455 O LYS A 27 -3.958 -21.993 -4.624 1.00 0.00 O ATOM 456 CB LYS A 27 -1.986 -19.574 -3.213 1.00 0.00 C ATOM 457 CG LYS A 27 -0.736 -18.747 -3.573 1.00 0.00 C ATOM 458 CD LYS A 27 0.451 -19.615 -4.012 1.00 0.00 C ATOM 459 CE LYS A 27 1.656 -18.715 -4.318 1.00 0.00 C ATOM 460 NZ LYS A 27 2.882 -19.509 -4.597 1.00 0.00 N ATOM 461 OXT LYS A 27 -4.885 -20.589 -3.213 1.00 0.00 O ATOM 0 H LYS A 27 -3.549 -17.859 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.340 -20.269 -5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.543 -19.052 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.669 -20.528 -2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.986 -18.051 -4.374 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.442 -18.149 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.705 -20.327 -3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.184 -20.196 -4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.429 -18.083 -5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.838 -18.051 -3.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.674 -18.866 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.113 -20.093 -3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.717 -20.124 -5.419 1.00 0.00 H new TER 475 LYS A 27